-
1972-1974
Publications.
Reductive and Oxidative Cleavage of 5-Phenyl-D-2-isoxazoline-3-carboxylic Acid. G. S.
King, P.D. Magnus and H. S. Rzepa, J. Chem. Soc.,
Perkin Trans. 1 , 1972, 437-443.
- Hydrogen transfer reactions of indoles, H. S. Rzepa, Ph. D. Thesis, 1974. doi:10044/1/20860
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1975 Publications.
- Heteraromatic Hydrogen Exchange Reactions. The Ionisation
of 1,3-Dimethylindolin-2 one. B. C. Challis and H. S. Rzepa,
J. Chem. Soc., Perkin Trans 2. , 1975,
1822-1826. doi: 10.1039/P29750001822
-
The Mechanism of Diazo-coupling to Indoles and the Effect
of Steric Hindrance on the Rate-limiting Step. B. C.
Challis and H. S. Rzepa, J. Chem. Soc., Perkin Trans
2. , 1975, 1209-1217. DOI: 10.1039/P29750001209
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1977 Publications.
- Heteroaromatic Hydrogen Exchange Reactions. Acid
Catalysed Decarboxylation of Indole-3-Carboxylic Acids, B. C. Challis and H. S. Rzepa,
J. Chem. Soc., Perkin Trans 2. , 1977,
281-286. doi: 10.1039/P29770000281
- Ground States of Molecules. MINDO/3 Calculations of
Non-classical Ions. M. J. S. Dewar, R. C. Haddon, A.
Komornicki and H. S. Rzepa, J. Am. Chem. Soc.,
1977, 99 , 377-385.
- The Cope Rearrangement. MINDO/3 Studies of the
Rearrangements of 1,5-Hexadiene and Bicyclo[2.2.0]hexane. M.
J. S. Dewar, G. P. Ford, M. L. McKee, H. S. Rzepa and L. E.
Wade, J. Am. Chem. Soc. , 1977, 99 ,
5069-5073.
- MNDO Study of Ozone and Its Decomposition into O2 and O.
M. J. S. Dewar, S. Olivella and H. S. Rzepa, Chem.
Phys. Lett. , 1977, 47, 80-84.
- Electrocyclic Ring Opening of
Bicyclo[2.2.0]hexa-2,5-dienes (cis and trans Dewar Benzenes):
MNDO Semiempirical Molecular Orbital Calculations. J.
Chem. Soc., Chem. Commun. , 1977, 728-730.
- Gaseous Ions. MINDO/3 Calculations for Some Simple
Organic Cations and for their Hydrogen Elimination Reactions.
M. J. S. Dewar and H. S. Rzepa, J. Am. Chem.
Soc. , 1977, 99 , 7432-7439.
- Ground States of Molecules. Vibrational Frequencies of
Isotopically Substituted Molecules Calculated using MINDO/3
Force Constants. M. J. S. Dewar and H. S. Rzepa, J.
Mol. Structure , 1977, 40 , 145-149.
- An MNDO Study of the Structures, Vibrational Frequencies
and Ionisation Energies of the First Five Poly-ynes. M. J. S.
Dewar, G. P. Ford and H. S. Rzepa, Chem. Phys.
Lett. , 1977, 50 , 262-265.
-
Dissociative Pathways and Molecular Vibrations. Compliance
Constants and Minimum Energy Coordinates for BF3 and SO3.
B. I. Swanson, J. J. Rafalko, H. S. Rzepa and M. J. S.
Dewar, J. Am. Chem. Soc. , 1977, 99 ,
7829-7834.
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1978 Publications.
- Ground States of Molecules. MNDO Results for Molecules
Containing Fluorine. M. J. S. Dewar and H. S. Rzepa, J.
Am. Chem. Soc. , 1978, 100 , 58-67.
- Ground States of Molecules. MNDO Results for Molecules
Containing Beryllium. M. J. S. Dewar and H. S. Rzepa,
J. Am. Chem. Soc. , 1978, 100 ,
777-784.
- Calculations of Electron Affinities Using the MNDO
Semiempirical SCF-MO Method. M. J. S. Dewar and H. S. Rzepa,
J. Am. Chem. Soc. , 1978, 100 ,
784-790.
- MNDO Parameters for Third Period elements. M. J. S.
Dewar, M. L. McKee and H. S. Rzepa, J. Am. Chem.
Soc. , 1978, 100 , 3607.
- The Electrocyclic Ring Opening of 1- and
2-Azabicyclo[2.2.0]hexa-2,5-diene: MNDO Molecular Orbital
Calculations. M. J. S. Dewar, G. P. Ford, J. P. Ritchie and
H. S. Rzepa, J. Chem. Research , 1978, 26-27
(S), 484-491 (M).
- Ground States of Molecules. A MNDO SCF-MO Study of the
Coordination of Beryllium-Indenyl and Fluorenyl Complexes. M.
J. S. Dewar and H. S. Rzepa, Inorg. Chem , 1978,
18 , 602-605.
- Semiempirical Calculations of Molecular Vibrational
Frequencies: The MNDO Method. M. J. S. Dewar, G. P. Ford, M.
L. McKee, H. S. Rzepa, W. Thiel and Y. Yamaguchi, J.
Mol. Structure , 1978, 43 , 135-138.
- Ground States of Molecules. MINDO/3 Study of the Retro
Diels Alder Reaction of Cyclohexene. M. J. S. Dewar, S.
Olivella and H. S. Rzepa, J. Am. Chem.
Soc. , 1978, 100 , 5650-5659.
- Ground States of Molecules. MNDO Calculations of Kinetic
Isotope Effects. S. B. Brown, M. J. S. Dewar, G. P. Ford, D.
J. Nelson and H. S. Rzepa, J. Am. Chem. Soc. ,
1978, 100 , 7832-7836.
-
Molecular Orbital Constraint of Interaction Coordinates. An
approximate quadratic Potential Function. B. I. Swanson, T.
H. Arnold, M. J. S. Dewar, J. J. Rafalko, H. S. Rzepa and
Y. Yamaguchi. J. Am. Chem. Soc. , 1978,
100 , 771-777.
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1979 Publications.
- Quadratic Potential Functions for the Boron Trihalides.
J. J. Rafalko, H. S. Rzepa and B. I. Swanson, J. Mol.
Spectrosc. , 1979, 75 , 363-367.
- MNDO Study of Transient Species. The Infra-red Spectrum
of Benzyne. M. J. S. Dewar, G. P. Ford and H. S. Rzepa,
J. Mol. Structure , 1979, 51 ,
275-279.
-
Theoretical Chemistry, H. S. Rzepa, Chapter 3 in "Ann. Rep.
Prog. Chemistry", Royal Society of Chemistry, 1979, 31-43.
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1980 Publications.
-
Theoretical Chemistry, H. S. Rzepa, Chapter 3 in "Ann. Rep.
Prog. Chemistry", Royal Society of Chemistry, 1980, 15-26.
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1981 Publications.
- MNDO SCF-MO Calculations of Kinetic Isotope Effects for
Dehydrochlorination Reactions of chloroalkanes. H. S. Rzepa,
J. Chem. Soc., Chem. Commun. , 1981,
939-940.
- The Mechanism of [1,3] O to N
Acyl Migrations. A MNDO SCF-MO Study. H. S. Rzepa,
Tetrahedron , 1981, 37 , 3107-3110.
- MNDO Calculations for Compounds Containing Aluminum and
Boron. L. P. Davis, R. M. Guidry, J. R. Williams, M. J. S.
Dewar and H. S. Rzepa., J. Comp. Chem. , 1981,
2 , 433-445.
- Theoretical Chemistry, H. S. Rzepa, Chapter 3 in "Ann.
Rep. Prog. Chemistry", Royal Society of Chemistry, 1981,
39-50.
- Assignment of the Structure of Dihydrodaphnine Diacetate
by Nuclear Overhauser Effect Difference Spectroscopy. D.
Neuhaus, H. S. Rzepa, R. N. Sheppard and I. R. C. Bick,
Tetrahedron Lett. , 1981, 22 ,
2933-2936.
-
Rotational Isomerism between the E and
Z Forms of o -Substituted Benzo-
N -Methyl Hydroxamic acids in Strong Acid. A.
M. Lobo, S. Prabhakar, M. R. Tavares and H. S. Rzepa,
Tetrahedron Lett. , 1981, 22 ,
3007-3008.
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1982 Publications.
- A MNDO SCF-MO Study of the Phenol-Keto Tautomerism in
Tricyclic [10]Annulenes. H. S. Rzepa, J. Chem. Res
(S) , 1982, 324-325 (S).
- MNDO SCF-MO Calculations of Equilibrium Isotope Effects.
S. Gabay and H. S. Rzepa, J. Chem. Soc., Faraday
Trans. 2, 1982, 78 , 671-677.
- Two-dimensional d/J-Resolved
[31]P NMR Spectroscopy of [Bis(diphenylphosphino)-methane]
(trimethylphosphine)chlororhodium(I). K. W. Chiu, H. S.
Rzepa, R. N. Sheppard, G. Wilkinson and W-K. Wong, J.
Chem. Soc., Chem. Commun. , 1982, 482-484.
- Trimethyl and Diethylphenylphosphine Complexes of Rhenium
(I, III, IV, V) and their Reactions. X-Ray Crystal Structures
of a bis([[eta]][5]-cyclopentadienyl)-ethane Bridged
Dirhenium(I) complex Obtained from Phenylacetylene,
Tetrakis-(diethylphenylphosphine) (Dinitrogen) hydridorhenium
(I), Tetrakis-(trimethylphosphine) ([[eta]]
[3]-dimethylphosphinomethyl) Rhenium(I) and
Tetrakis-(trimethylphosphine) (Iodo) Methyl Rhenium(III)
Iodide-Tetramethylphosphonium Iodide. K. W. Chiu, C. G.
Howard, H. S. Rzepa, R. N. Sheppard, G. Wilkinson, A. M. R.
Galas and M. B. Hursthouse, Polyhedron , 1982,
1 , 441-451.
-
Bis(Diphenylphosphino)Methane Trimethylphosphine Alkyl and
[[eta]][5]-Cyclopentadienyl Compounds of Rhodium(I);
[31]P{[1]H} Two Dimensional d/J
Resolved and Overhauser Effect Nuclear Magnetic Resonance
Spectroscopy. K. W. Chiu, H. S. Rzepa, R. N. Sheppard, G.
Wilkinson and W.-K. Wong. Polyhedron , 1982,
1, 809-817.
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1983 Publications.
- A Kinetic Model for the Formation of Gastric N-Nitroso
Compounds. B. C. Challis, S. J. Lomas, H. S. Rzepa, P. M. G.
Bavin, D. W. Darkin, N. J. Viney and P. J. Moore,
Banbury Report 12 . 1983, 243-256.
- MNDO SCF-MO Study of the Relative Stabilities of Carbonyl
Imines. K. E. Porter and H. S. Rzepa, J. Chem. Res
(S) , 1983, 262-263 (S).
- Ground States of Molecules. MNDO Results for Molecules
Containing Chlorine. M. J. S. Dewar and H. S. Rzepa, J.
Comp. Chem., 1983, 4 , 158-169.
- The Regiospecific Alkylation of Amides. MNDO SCF-MO
Calculations. B. C. Challis, J. N. Iley and H. S. Rzepa,
J. Chem. Soc., Perkin Trans. 2 , 1983,
1037-1041.
- A MNDO SCF-MO Theoretical Study of the Mechanism of [1,2]
Migrations in Free Radicals as a Model for Coenzyme B12
Mediated Rearrangement Reactions. J. J. Russell, H. S. Rzepa
and D. A. Widdowson, J. Chem. Soc., Chem.
Commun., 1983, 625-627.
-
C -Substitution Reactions of C,N
-Diaryl Nitrones. A. M. Lobo, S. Praphakar, H. S. Rzepa, A.
C. Skapski, M. R. Tavares and D. A. Widdowson,
Tetrahedron , 1983, 39 , 3833-3841.
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1984 Publications.
- X-Ray and SCF-MO Model Study of the Complex Formed
between N-Bromosuccinimide and 1,4-Diazabicyclo[2.2.2]octane.
E. H. Crowston, A. M. Lobo, S. Prabhakar, H. S. Rzepa and D.
J. Williams, J. Chem. Soc., Chem. Commun. ,
1984, 276-278.
- A Convenient Method for the Synthesis of
Hydroxy-thiobenzamides (C-Arylthiohydroxamic Acids). S.
Prabhakar, A. M. Lobo, M. Amelia Santos and H. S. Rzepa,
Synthesis , 1984, 829-831.
- A [1]H NMR and Ab Initio SCF-MO Study of
Thiophenium Methylides. T. Bowles, A. E. A. Porter, J. A.
Rechka and H. S. Rzepa, J. Chem. Soc., Chem.
Commun., 1984, 859-861.
-
An X-Ray Crystallographic, [1]H Nuclear Magnetic Resonance
and MNDO SCF-MO Conformational Study of o-Substituted
N-Benzylbenzothiohydroxamic Acids. A. M. Lobo, S.
Prabhakar, M. A. Santos, H. S. Rzepa and D. J. Williams.
J. Chem. Soc., Perkin Trans 2., 1984,
1511-1516.
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1985 Publications.
- Structural Reappraisal of the Limonoid Insect Antifeedant
Azadirachtin. J. N. Bilton, H. B. Broughton, S. V. Ley, Z.
Liddert, E. David Morgan, H. S. Rzepa and R. N. Sheppard,
J. Chem. Soc., Chem. Commun., 1985,
968-971.
- An Ab Initio SCF-MO Study of the Protonation
of the Isolelectronic Series N2 to BeNe. H. S. Rzepa,
J. Mol.Struct . (Theochem) , 1985, 121 ,
313-315.
- 2 H -Thiopyrans as Intermediates in the
Rearrnagement of Thiophenium Bisalkoxylcarbonyl-methylides to
Thiophene-2-malonates: the Crystal and Molecular Structures
of 2,2-Bis- t -butoxycarbonyl-5-bromo-2
H -thiopyran and 2,2-Bis- t
-butoxycarbonyl-6-bromo-2 H -thiopyran. T.
Bowles, R. Jones, A. E. A. Porter, J. A. Rechka, H. S. Rzepa
and D. J. Williams, J. Chem. Soc., Chem. Commun.
, 1985, 1590-1592.
- Novel Triterpenoids from the Fungus Pisolithus
Tinctorius. A. M. Lobo, P. M Abreu, S. Prabhakar, L.
S. Godinho, H. S. Rzepa and R. N. Sheppard, Tetrahedron
Lett ., 1985, 26 , 2589-2592.
- High-Pressure Synthesis, Structures and Conformational
Properties of Some Derivatives of 7-Azabicyclo[2.2.1]heptane.
X-Ray Determination of endo
-1-Benzoyl-4-phenyl-4,10-diazatricyclo
[5.2.1.0[2,6]]dec-8-ene-3,5-dione and exo
-1-Acetyl-4-phenyl-4,10-diazatricyclo[5.2.1.0[2,6]]-decane-3,5-dione.
M. G. B. Drew, A. V. George, N. S. Isaacs and H. S. Rzepa,
J. Chem. Soc., Perkin Trans. 1, 1985,
1277-1284.
- A Novel Hydrogen-bonded Complex formed by Reaction
between Bromine and 1,4-Diazacyclo[2.2.2]octane in
dichloromethane Solution. B. L. Allwood, P. I. Moysak, H. S.
Rzepa and D. J. Williams, J. Chem. Soc., Chem.
Commun. , 1985, 1127-1129.
- Magnetic Non-equivalence in the Low-temperature NMR
Spectra of N -Benzyl- N
-Methylhydroxylamine and its Anion. Comparison with SCF-MO
Calculations. A. M. Lobo, S. Prabhakar, M. A. Santos and H.
S. Rzepa., Rev. Port. Quim. , 1985, 27 ,
492-499.
- Tetrahedral Intermediates formed during Acyl Transfer.
Reactions of Acetyl Cyanide. A. M. Lobo, M. M. Marques, S.
Prabhakar and H. S. Rzepa, J. Chem. Soc., Chem.
Commun., 1985, 1113-1115.
- Electronic and Crystallographic Structures of
Trithiadiazepines. R. Jones, J. L. Morris, A. W. Potts, C. W.
Rees, D. J. Rigg, H. S. Rzepa and D. J. Williams, J.
Chem. Soc., Chem. Commun. , 1985, 398-400.
-
An MNDO SCF-MO Study of the Mechanism of the Cannizzaro
Reaction. H. S. Rzepa and J. Miller, J. Chem. Soc.,
Perkin Trans. 2 , 1985, 717-723.
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1986 Publications.
- Concerted Dihydrogen Exchange between Methanol and
Formaldehyde. A Theoretical Study. M. L. McKee, P. B. Shevlin
and H. S. Rzepa, J. Am. Chem. Soc., 1986,
108 , 5793-5798.
- Auranthine, a New Benzodiazepinone Metabolite of
Penicillium aurantiogriseum . S. E. Yeulet, P.
G. Mantle, J. N. Bilton, H. S. Rzepa and R. N. Sheppard.
J. Chem. Soc., Perkin Trans. 1, 1986,
1891-1894.
-
The Structure of an Abietic Acid Dimer. B. Gigante, R.
Jones, A. M. Lobo, M. J. Marcelo-Curto, S. Prabhakar, H. S.
Rzepa, D. J. Williams and D. F. Zinkel. J. Chem.
Soc., Chem. Commun., 1986, 1038-1039.
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1987 Publications.
- Tetrahedral Intermediates Formed by Nitrogen and Oxygen
Attack of Aromatic Hydroxylamines on Acetyl Cyanide. A. M.
Lobo, M. M. Marques, S. Prabhakar and H. S. Rzepa, J.
Org. Chem. , 1987, 52, 2925-2927.
- Characterising a Tetrahedral Intermediate in an Acyl
Transfer Reaction. H. S. Rzepa, A. M. Lobo, M. M. Marques and
S. Prabhakar, J. Chem. Ed., 1987, 64 ,
725-726.
- Volumes of Reaction for the Formation of Some Analogues
of Tetrahedral Intermediates. N. S. Isaacs, H. S. Rzepa, R.
N. Sheppard, A. M. Lobo, S. Prabhakar and A. E. Merbach.
J. Chem. Soc., Perkin Trans. 2, 1987,
1477-1482, DOI: 10.1039/P29870001477.
- An Ab Initio SCF-MO Study of the
Relative Stability of Carbonyl Imines. J. A. Altmann and H.
S. Rzepa, J. Mol.Struct. (Theochem), 1987,
149 , 33-38.
- An X-Ray Crystallographic, Mass Spectroscopic and NMR
Study of the Limonoid Insect Antifeedant Azadirachtin and
Related Derivatives. J. N. Bilton, H. B. Broughton, P. S.
Jones, S. V. Ley, Z. Lidert, E. D. Morgan, H. S. Rzepa, R. N.
Sheppard, A. M. Z. Slawin and D. J. Williams.
Tetrahedron, 1987, 43, 2805-2815.
- An SCF-MO Study of the Relative Barriers to Inversion and
to Ring Opening in Three-membered Ring Carbanions. I.
Rajyaguru and H. S. Rzepa, J. Chem. Soc., Perkin Trans.
2, 1987, 359-363.
- The Base Catalysed Dimerisation of 2-Methylpropenol. A
MNDO SCF-MO Study of the Reaction Mechanism. I. A. Gad
El-Karim and H. S. Rzepa, J. Chem. Soc., Chem.
Commun., 1987, 193-194.
- The Mechanism of Phosphoryl to Carbonyl Migration of
Amino Groups in Mixed Anhydrides. A MNDO SCF-MO Study. T. A.
Modro, H. S. Rzepa and J. Symes, J. Chem. Soc., Perkin
Trans. 2, 1987, 767-770.
- The Reaction between Tetrasulphur Tetranitride (S4N4) and
Electron-deficient Alkynes. A Molecular Orbital Study. P. J.
Dunn and H. S. Rzepa, J. Chem. Soc., Perkin Trans.
2, 1987, 1669-1670.
- Dihydrogen Transfer Reactions. An SCF-MO Study of the
Relative Energies of the Concerted and Stepwise Pathways. D.
K. Agrafiotis and H. S. Rzepa., J. Chem. Soc., Chem.
Commun., 1987, 902-904.
- Hydrogen Isotope Effects in Hydride Transfer Reactions of
Formaldehyde and Glyoxal. An ab initio and MNDO SCF-MO Study.
I. H. Rajyaguru and H. S. Rzepa, J. Chem. Soc., Chem.
Commun., 1987, 998-1000.
- An MNDO SCF-MO Study of the Mechanism of the Benzilic
Acid and Related Rearrangements. I. Rajyaguru and H. S.
Rzepa, J. Chem. Soc., Perkin Trans. 2, 1987,
1819-1827.
-
A Comparison of the MNDO and AM1 SCF-MO Methods for Dipolar
Cycloaddition and the Claisen Reaction. L. Grierson, M. J.
Perkins and H. S. Rzepa, J. Chem. Soc., Chem.
Commun., 1987, 1779-1781. DOI: 10.1039/C39870001779
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1988 Publications.
- Thermally Induced Rearrangements of
Thiopheniobis(alkoxycarbonyl)methanides. T. Bowles, R. J.
Gillespie, E. E. A. Porter, J. A. Rechka and H. S. Rzepa,
J. Chem. Soc., Perkin Trans. 1, 1988,
803-807.
- A Study of the Oxyanion Effect in Reactions of
2-Methyl-2-propenol. I. A. G. El-Karim, R. Jones, W. B.
Motherwell, H. S. Rzepa and D. J. Williams,
Tetrahedron , 1988, 44 , 1809-1823.
- Conformational Analysis of Dibenzodioxaphosphocins
by Variable Temperature [31]P{[1]H} Nuclear Overhauser Effect
Spectroscopy. H. S. Rzepa and R. N. Sheppard, J. Chem.
Research , 1988, 102-103 (S).
- Enzymatic Resolution of Bicyclo[4.2.0]oct-2-en-7-ol and
the Preparation of some Polysubstituted
Bicyclo[3.3.0]octan-2-one via Highly strained
tricyclo[4.2.0.0[1,5]]octan-8-ones. I. C. Cotterill, H.
Finch, D. P. Reynolds, S. M. Roberts, H. S. Rzepa, K. M.
Short, A. M. Z. Slawin, C. J. Wallis and D. J. Williams,
J. Chem. Soc., Chem. Commun. , 1988,
470-472.
- Evaluation of the Broyden-Fletcher-Goldfarb-Shanno (BFGS)
Variable Metric Method in Geometry Optimisation using
semiempirical SCF-MO Procedures. D. K. Agrafiotis and H. S.
Rzepa, J. Chem. Research , 1988, 100-101
(S).
- Thermally induced Rearrangement of
Thiopheniobis(alkoxycarbonyl)methanides. A MNDO SCF-MO Study.
E. E. A. Porter and H. S. Rzepa, J. Chem. Soc., Perkin
Trans. 1, 1988, 809-812.
- Cheletropic Elimination Reactions. A Comparison of the
MNDO, AM1 and Ab Initio SCF-MO Methods, H. S.
Rzepa, J. Chem. Res., 1988, 224.
- An Essentially Planar Conformation Determined for an
Arylsulphonylurea by Low-Temperature Nuclear Overhauser
Effect Spectroscopy, P. Camilleri, B. Odell, H. S. Rzepa and
R. N. Sheppard, J. Chem. Soc., Chem. Commun ,
1988, 1132.
- Stereoelectronic Effects in R-NSN-R Systems. An MNDO and
Ab Initio SCF-MO Study, H. S. Rzepa and J. D.
Woollins, J. Chem. Soc., Dalton Trans. , 1988,
3051.
- Photo-oxidation of Abietic Acids Derivatives. An NMR and
Molecular Modelling Study, B. Gigante, A. M. Lobo, S.
Prabhakar and H. S. Rzepa, Tetrahedron Computer
Methodology , 1988, 1 , 133.
-
Triterpenoids of the Fungus Pisolithus Tinctorius. A. M.
Lobo, P. M. de Abreu, S. Prabhakar, L. S. Godinho, R.
Jones, H. S. Rzepa and D. J. Williams,
Phytochemistry , 1988, 11 , 3569.
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1989 Publications.
- Vibrational Spectra of Sulphur-Nitrogen heterocycles:
[S4N3]Cl and [S3N2Cl]Cl. I. Nevitt, H. S. Rzepa and J. D.
Woollins, Spectrochim Acta. , 1989, 45 ,
367.
- An SCF-MO Study of Dihydrogen Elimination Reactions. D.
K. Agrafiotis and H. S. Rzepa, J. Chem. Soc., Perkin
Trans. 2 ,1989, 367.
- An SCF-MO Study of Dihydrogen Transfer Reactions. D. K.
Agrafiotis and H. S. Rzepa, J. Chem. Soc., Perkin
Trans. 2 , 1989, 475.
- Photo-oxidation of Resin Acids, A. M. Lobo, P. M. de
Abreu, S. Prabhakar, L. S. Godinho, H. S. Rzepa , J.
Nat. Products , 1989, 52 , 85.
- A Comparison of semiempirical SCF-MO and Ab
initio Energy Surfaces for the Beckmann Rearrangement,
P. A. Hunt and H. S. Rzepa, J. Chem. Soc., Chem.
Commun., 1989, 623. DOI: 10.1039/C39890000623
- X-Ray Crystallographic and Theoretical Studies of Factors
Affecting the Ease of Reduction of
Dioxathiadiazaheteropentalenes. P. Camilleri, H. S. Rzepa, A.
M. Z. Slawin, and D. J. Williams, J. Chem. Soc. Perkin
Trans. 2, 1989, 469.
- An Ab Initio SCF-MO Study of Novel Stereoelectronic
Effects in Linear R2S3N2 and Cyclic XS3N2 systems. R. M.
Bannister and H. S. Rzepa, J. Chem. Soc. Dalton Trans.
, 1989, 1609.
- Structure-Reactivity Studies of the Hydrolysis of
Oxazolinyldioxepin Derivatives, P. Camilleri, D. Munro, K.
Weaver, D. J. Williams, H. S. Rzepa and M. Z. Slawin,
J. Chem. Soc. Perkin Trans. 2 ,
1989, 1265 or 1929.
- Isoxazolinyldioxepines. Part 2. The Partitioning
Characteristics and the Complexing Ability of somd
Oxazolinyl-dioxepin Derivatives., P. Camilleri, D. Munro, K.
Weaver, D. J. Williams, H. S. Rzepa and M. Z. Slawin,
J. Chem. Soc. Perkin Trans. 2 ,
1989, 1271 or 1935.
- X-Ray Crystallographic and NMR Evidence for an Uniquely
Strong OH...N Hydrogen bond in the Solid State and Solution.
P. Camilleri, C. A. Marby, B. Odell, H. S. Rzepa, R. N.
Sheppard, J. J. P. Stewart and D. J. Williams, J. Chem.
Soc., Chem. Commun., 1989, 1722.
- PM3 Potential Energy Surfaces for Phosphoryl Transfer
Reactions. H. S. Rzepa and M. Yi, J. Chem. Soc., Chem.
Commun., 1989, 1502-4. DOI: 10.1039/C39890001502
- A Comparison of semiempirical and Ab initio
SCF-MO Potential Energy Surfaces for the Reaction of H2C=O
with R3P=CH2 and RP=CH2. H. S. Rzepa, J. Chem. Soc.
Perkin Trans. 2 , 1989, 2115. DOI: 10.1039/P29890002115
- Molecule: A GKS Graphical Display Package, D. K.
Agrafiotis, A. Streitwieser and H. S. Rzepa,
QCPE , 1989, 9 , Program 583.
-
Isolation of the Phytotoxin Radicinin from Curvularia
clavata Jain , M. Vujcic, V. Soskic, R. M. Jankov,
D. J. Williams, R. Jone, H. S. Rzepa and R. N. Sheppard,
J. Serbian Chem. Soc. , 1989, 54, 687.
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1990 Publications.
- A PM3 SCF-MO Study of the Structure and Bonding in the
Cage Systems S4N4 and S4N4X (X=N [+], N[-], S, N2S,
P[+], C, Si, B[-] and
Al[-]). H. S. Rzepa and J. D.Woollins,
Polyhedron , 1990, 9 , 107.
- Molecular Orbital Studies of Molecular Exciplexes. Part
1: AM1 and PM3 Calculations of the Ammonia-Oxygen complex and
its Solvation by Water. I. Juranic, H.S. Rzepa and M. Yi, J.
Chem. Soc. Perkin Trans. 2, 1990, 877.
- A Quantitative Molecular Orbital Study of the Structures
and Vibrational Spectra of the Hydrogen Bonded Complexes
H2O.NH3, H2CO.NH3 and (H2O)n, n=2-4. H. S. Rzepa and M.Yi,
J. Chem. Soc. Perkin Trans. 2, 1990, 943.
- Location of Transition States in AMPAC and MOPAC using
Eigenvector Following (EF). J. Baker, F. Jensen, H. S Rzepa
and A.Stebbings, Quantum Chemistry Program Exchange
Bulletin , 1990, 10 , 76.
-
InterCon 1.0: A Program for Interconverting Molecular
Coordinates. S. Green and H.S Rzepa, Quantum
Chemistry Program Exchange Bulletin , 1990,
10 , Program 598.
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1991 Publications.
- An AM1 and PM3 Molecular Orbital and
Self-Consistent-Reaction-Field Study of the Aqueous Solvation
of Glycine, Alanine and Proline in their Neutral and
Zwitterionic Forms. H. S. Rzepa and M.Yi, J. Chem. Soc.
Perkin Trans. 2, 1991, 531, DOI: 10.1039/P29910000531
- Photochemistry of Aromatic Resin Acids, B. Gigante, M. J.
Marcelo-Curto, A. N. Lobo, C. O'Mahoney, S. Prabhakar , H. S.
Rzepa and D. J. Williams, J. Nat. Prod.
, 1991, 54 , 247.
- π-Facial Hydrogen Bonding in the
Chiral Resolving agent (S)
2,2,2-Trifluoromethyl-1-(9-Anthryl)ethanol and its Racemic
Modification, H.S. Rzepa, M. L. Webb, A. M. Z. Slawin and D.
J. Williams, J. Chem. Soc., Chem. Commun., 1991,
765.
- Geometry Optimisation at the semiempirical
Self-Consistent-Reaction-Field Level using the AMPAC and
MOPAC Programs. H. S. Rzepa, M. Yi, M. Karelson and M. C.
Zerner, J. Chem. Soc. Perkin Trans. 2, 1991,
636.
- Transition State Structure in Cycloaddition Reactions as
a Function of Ring Size and Geometry H. S. Rzepa and W.
A.Wylie, J. Chem. Soc. Perkin Trans. 2, 1991,
939.
- The Preparation, X-Ray structure and Theoretical Study of
[CoCp2][S3N3], a Novel
Stacking Complex Incorporating Multiple C-H...N or p Interactions. P. N. Jagg, P. F. Kelly, H.
S. Rzepa, D. J. Williams, J. D. Woollins and W. Wylie,
J. Chem. Soc., Chem. Commun., 942.
-
2-Acyl Thiazolium Salts as Selective Agents for the
O-Acylation of Aromatic Hydroxylamines, L. M. Ferreira, A.
M. Lobo, S. Prabhakar, M. J. Marcelo-Curto, H. S. Rzepa and
M. Yi, J. Chem. Soc., Chem. Commun., 1991,
1127.
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]
1992 Publications.
- Rank Correlation of AM1 and PM3 Derived Molecular
Electrostatic Potentials (RACEL) with Hammett sp-Parameters,
H. B. Broughton, S. M. Green, and H. S. Rzepa J. Chem.
Soc., Chem. Commun , 1992, 37.
- An SCF-MO Study of the Transition State for Cycloaddition
between Styrene and Butyl Cyanoketene, H. S. Rzepa and W. A.
Wylie, Int. J. Quant. Chem. , 1992, 44 ,
469
- A Molecular Orbital and Crystallographic Study of the
Structure and p-Facial
Regioselectivity of 9-Chloro
1,4,5,8-tetrahydro-4a,8a-Methanonaphthalene, B. Halton, R.
Boese and H. S. Rzepa, J. Chem. Soc., Perkin
Transactions 2 , 1992, 447
- Molecular Design: Discovery or Invention?, H. S. Rzepa,
Chem. Ind. , 1992, 337.
- An AM1 And PM3 Molecular Orbital Study Of The Pericyclic
Reactivity Of Aryl Carbodi- Imides, H. S. Rzepa, P. Molina,
M. Alajarin and A. Vidal, Tetrahedron ,
1992,7425
- Origins of the Regiospecificity of Cyclopropylcarbinyl
Ring Opening Reactions in Bicyclo [n.1.0] Systems, Robert A.
Batey, Peter Grice, John D. Harling, William B. Motherwell
and Henry S. Rzepa, J. Chem. Soc., Chem. Commun
, 1992,942
- Electrostatic vs Orbital Control in p-Facial Diasteroselection: A PM3 SCF-MO
Study of Electrophilic Reactivity in 7-Methylenenorbornanes,
H. B. Broughton, S. M. Green and H. S. Rzepa, J. Chem.
Soc., Chem. Commun , 1992,998.
- Aryl Group p-Facial Electrostatic
Asymmetry as a Contributing Factor to Chiral Resolution on
b-Cyclodextrin HPLC Phases, P. Camilleri, H. S. Rzepa and S.
M. Green, J. Chem. Soc., Chem. Commun , 1992,
1122
- Prediction of the Histidine-95 pKa Perturbation in
Triosephosphate Isomerase using an Electrostatically Trained
Neural Network (SONNIC), H. B. Broughton, S. M. Green and H.
S. Rzepa, J. Chem. Soc., Chem. Commun , 1992,
1178.
- An Unusual Example of Stereoelectronic and Entropic
Control in the Ring Opening of 3,3
Disubstituted-1,2-Dichloro-Cyclopropenes.M. S. Baird, J. R.
Al Dulayymi, H. S. Rzepa and V. Thoss, J. Chem. Soc.,
Chem. Commun , 1992,1323.
- Reduction of Nitrosoarenes by 2-(a-Hydroxy-ethyl)-3,4-dimethylthiazolium
salts, M. L. Ferreira, H. T. Chaves, A. M. Lobo, S. Prabhakar
and H. S. Rzepa, J. Chem. Soc., Chem. Commun ,
1992,1323.
- ChemDraw; The Chemical Office, H. S. Rzepa, Chem.
Ind. , 1992, 572
-
The CAChe Reactivity Modelling system, H. S. Rzepa,
Chem. Ind. , 1992. 998.
[1972|1975|1977|1978|1979|1980|1981|1982|1983|1984|1985|1986|1987|1988|1989|1990|1991|1992]