Imperial College London
Professor Henry S. Rzepa

Professor Henry S. Rzepa

Faculty of Natural Sciences, Department of Chemistry

Emeritus Professor of Computational Chemistry
 
 
 
//

Contact

 

+44 (0)7514 623 653h.rzepa Website

 
 
//

Location

 

501AMolecular Sciences Research HubWhite City Campus

//

Summary

 

Publications

Publication Type
Year
to

462 results found

RUSSELL JJ, RZEPA HS, WIDDOWSON DA, 1983, 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, JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, Pages: 625-627, ISSN: 0022-4936

Journal article

CHALLIS BC, ILEY JN, RZEPA HS, 1983, THE REGIOSPECIFIC ALKYLATION OF AMIDES - MNDO SCF-MO CALCULATIONS, JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, Pages: 1037-1041, ISSN: 0300-9580

Journal article

LOBO AM, PRABHAKAR S, RZEPA HS, SKAPSKI AC, TAVARES MR, WIDDOWSON DAet al., 1983, C-SUBSTITUTION REACTIONS OF C,N-DIARYL NITRONES, TETRAHEDRON, Vol: 39, Pages: 3833-3841, ISSN: 0040-4020

Journal article

PORTER KE, RZEPA HS, 1983, MNDO SCF-MO STUDY OF THE RELATIVE STABILITY OF CARBONYL IMINES (R2C=O-NR), JOURNAL OF CHEMICAL RESEARCH-S, Pages: 262-263, ISSN: 0308-2342

Journal article

Kwok W C, Howard CG, Rzepa HS, Sheppard RN, Wilkinson G, Galas AMR, Hursthouse MBet al., 1982, Trimethyl and diethylphenylphosphine complexes of rhenium(I, III, IV, V) and their reactions. X-ray crystal structures of a bis(η<sup>5</sup>-cyclopentadienyl)-ethane-bridged dirhenium(I) complex obtained from phenylacetylene, tetrakis-(diethylphenylphosphine) (dinitrogen) hydridorhenium (I), tetrakis(trimethyl-phosphine)..., Polyhedron, Vol: 1, Pages: 441-451, ISSN: 0277-5387

Title full: Trimethyl and diethylphenylphosphine complexes of rhenium(I, III, IV, V) and their reactions. X-ray crystal structures of a bis(η5-cyclopentadienyl)-ethane-bridged dirhenium(I) complex obtained from phenylacetylene, tetrakis-(diethylphenylphosphine) (dinitrogen) hydridorhenium (I), tetrakis(trimethyl-phosphine) (η2-dimethylphosphinomethyl) rhenium(I) and tetrakis(trimethylphosphine) (iodo)methyl rhenium(III) iodide-tetramethylphosphonium iodide. A number of trimethyl- and diethylphenylphosphine complexes of rhenium have been obtained by sodium amalgam reduction of ReCl4(THF)2 on from Re(NPh)Cl3(PMe3)2 and their reactions studied. The following compounds have been isolated and characterised by infrared and nuclear magnetic resonance spectroscopy. ReCl(PMe3)5 (A), ReH(PMe3)5 (B), [ReHCl(PMe3)5]BF4 (C), [Re(N2)(PMe3)5]Cl·MeOH (D), and the corresponding BF4- salt, [Re(PMe3)5]Cl (E), ReMe(PMe3)5 (F), ReCl(CO)2(PMe3)3 (G), [(Me3P)3Re(η5- C5H2Ph2)]2C2H 2Ph2 (H), ReCl(N2)(PEt2Ph)4 (I), ReH(N2)(PEt2Ph)4 (J), [Re(NHPh)I(PMe3)4]I (K), Re(NHPh)(η2-CO2)(PMe3)3 (L), Re(η2 -CH2PMe2)(PMe3)4 (M), ReH3(PMe3)4 (N), [ReH4(PMe3)4]BF4(O) and [ReI(Me)(PMe3)4]I·[Me4P]I (P). For Re(η2-CH2PMe2)(PMe3) 4 computer simulated and two dimensional δ/J resolved 31P{1H} NMR spectra have been obtained; the spectra are fully consistent with the structure determined by X-ray diffraction. The X-ray structures of compounds H,J,M and P have been determined. Preliminary data for compound C have also been obtained. © 1982.

Journal article

RZEPA HS, 1982, A MNDO SCF-MO STUDY OF THE PHENOL KETO TAUTOMERISM IN TRICYCLIC [10] ANNULENES, JOURNAL OF CHEMICAL RESEARCH-S, Pages: 324-325, ISSN: 0308-2342

Journal article

GABBAY S, RZEPA HS, 1982, MNDO SCF-MO CALCULATIONS OF EQUILIBRIUM ISOTOPE EFFECTS, JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, Vol: 78, Pages: 671-677, ISSN: 0300-9238

Journal article

CHIU KW, HOWARD CG, RZEPA HS, SHEPPARD RN, WILKINSON G, GALAS AMR, HURSTHOUSE MBet al., 1982, 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-2-DIMETHYLPHOSPHINOMETHYL) RHENIUM(I) AND TETRAKIS(TRIMETHYLPHOSPHINE) (IODO)METHYL RHENIUM(III) IODIDE-TETRAMETHYLPHOSPHONIUM IODIDEI), POLYHEDRON, Vol: 1, Pages: 441-451, ISSN: 0277-5387

Journal article

CHIU KW, RZEPA HS, SHEPPARD RN, WILKINSON G, WONG WKet al., 1982, BIS(DIPHENYLPHOSPHINO)METHANE TRIMETHYLPHOSPHINE ALKYL AND ETA-5-CYCLOPENTADIENYL COMPOUNDS OF RHODIUM(I) - P-31(H-1)2 DIMENSIONAL DELTA-J RESOLVED AND OVERHAUSER EFFECT NUCLEAR MAGNETIC-RESONANCE SPECTROSCOPY, POLYHEDRON, Vol: 1, Pages: 809-817, ISSN: 0277-5387

Journal article

CHIU KW, RZEPA HS, SHEPPARD RN, WILKINSON G, WONG WKet al., 1982, TWO-DIMENSIONAL DELTA-J-RESOLVED P-31 NMR-SPECTROSCOPY OF [BIS(DIPHENYLPHOSPHINO)METHANE](TRIMETHYLPHOSPHINE) CHLORORHODIUM(I), JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, Pages: 482-484, ISSN: 0022-4936

Journal article

Rzepa HS, 1981, 3 Theoretical chemistry, Annual Reports on the Progress of Chemistry - Section B, Vol: 78, Pages: 39-50, ISSN: 0069-3030

Journal article

RZEPA HS, 1981, THE MECHANISM OF [1,3] O TO N ACYL MIGRATIONS - A MNDO SCF-MO STUDY, TETRAHEDRON, Vol: 37, Pages: 3107-3110, ISSN: 0040-4020

Journal article

NEUHAUS D, RZEPA HS, SHEPPARD RN, BICK IRCet al., 1981, ASSIGNMENT OF THE STRUCTURE OF DIHYDRODAPHNINE DIACETATE BY NUCLEAR OVERHAUSER EFFECT DIFFERENCE SPECTROSCOPY, TETRAHEDRON LETTERS, Vol: 22, Pages: 2933-2936, ISSN: 0040-4039

Journal article

DAVIS LP, GUIDRY RM, WILLIAMS JR, DEWAR MJS, RZEPA HSet al., 1981, MNDO CALCULATIONS FOR COMPOUNDS CONTAINING ALUMINUM AND BORON, JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol: 2, Pages: 433-445, ISSN: 0192-8651

Journal article

LOBO AM, PRABHAKAR S, TAVARES MR, RZEPA HSet al., 1981, ROTATIONAL-ISOMERISM BETWEEN THE E-FORM AND Z-FORM OF ORTHO-SUBSTITUTED BENZO-N-METHYL HYDROXAMIC ACIDS IN STRONG ACID, TETRAHEDRON LETTERS, Vol: 22, Pages: 3007-3008, ISSN: 0040-4039

Journal article

RZEPA HS, 1981, MNDO SCF-MO CALCULATIONS OF KINETIC ISOTOPE EFFECTS FOR DEHYDROCHLORINATION REACTIONS OF CHLOROALKANES, JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, Pages: 939-940, ISSN: 0022-4936

Journal article

Rzepa HS, 1980, Theoretical chemistry, Annual Reports on the Progress of Chemistry - Section B, Vol: 77, Pages: 15-26, ISSN: 0069-3030

Journal article

RZEPA HS, 1979, THEORETICAL CHEMISTRY, ANNUAL REPORTS ON THE PROGRESS OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY, Vol: 76, Pages: 31-43, ISSN: 0069-3030

Journal article

RAFALKO JJ, RZEPA HS, SWANSON BI, 1979, QUADRATIC POTENTIAL FUNCTIONS FOR THE BORON TRIHALIDES, JOURNAL OF MOLECULAR SPECTROSCOPY, Vol: 75, Pages: 363-367, ISSN: 0022-2852

Journal article

DEWAR MJS, RZEPA HS, 1979, GROUND-STATES OF MOLECULES .52. MNDO SCF-MO STUDY OF THE COORDINATION OF BERYLLIUM-INDENYL AND BERYLLIUM-FLUORENYL COMPLEXES, INORGANIC CHEMISTRY, Vol: 18, Pages: 602-605, ISSN: 0020-1669

Journal article

DEWAR MJS, FORD GP, RZEPA HS, 1979, MNDO STUDY OF TRANSIENT SPECIES - IR-SPECTRUM OF BENZYNE, JOURNAL OF MOLECULAR STRUCTURE, Vol: 51, Pages: 275-279, ISSN: 0022-2860

Journal article

SWANSON BI, ARNOLD TH, DEWAR MJS, RAFALKO JJ, RZEPA HS, YAMAGUCHI Yet al., 1978, MOLECULAR-ORBITAL CONSTRAINT OF INTERACTION COORDINATES - APPROXIMATE QUADRATIC POTENTIAL FUNCTION, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 100, Pages: 771-777, ISSN: 0002-7863

Journal article

DEWAR MJS, RZEPA HS, 1978, GROUND-STATES OF MOLECULES .45. MNDO RESULTS FOR MOLECULES CONTAINING BERYLLIUM, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 100, Pages: 777-784, ISSN: 0002-7863

Journal article

DEWAR MJS, MCKEE ML, RZEPA HS, 1978, MNDO PARAMETERS FOR 3RD PERIOD ELEMENTS, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 100, Pages: 3607-3607, ISSN: 0002-7863

Journal article

DEWAR MJS, FORD GP, RITCHIE JP, RZEPA HSet al., 1978, ELECTROCYCLIC RING-OPENING OF 1-AZABICYCLO[2.2.0]HEXA-2,5-DINES AND 2-AZABICYCLO[2.2.0]HEXA-2,5-DIENES - MNDO (MODIFIED NEGLECT OF DIATOMIC OVERLAP) MOLECULAR-ORBITAL CALCULATIONS, JOURNAL OF CHEMICAL RESEARCH-S, Pages: 26-27, ISSN: 0308-2342

Journal article

BROWN SB, DEWAR MJS, FORD GP, NELSON DJ, RZEPA HSet al., 1978, GROUND-STATES OF MOLECULES .51. MNDO (MODIFIED NEGLECT OF DIATOMIC OVERLAP) CALCULATIONS OF KINETIC ISOTOPE EFFECTS, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 100, Pages: 7832-7836, ISSN: 0002-7863

Journal article

DEWAR MJS, RZEPA HS, 1978, CALCULATIONS OF ELECTRON-AFFINITIES USING MNDO SEMI-EMPIRICAL SCF-MO METHOD, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 100, Pages: 784-790, ISSN: 0002-7863

Journal article

DEWAR MJS, RZEPA HS, 1978, GROUND-STATES OF MOLECULES .40. MNDO RESULTS FOR MOLECULES CONTAINING FLUORINE, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 100, Pages: 58-67, ISSN: 0002-7863

Journal article

DEWAR MJS, OLIVELLA S, RZEPA HS, 1978, GROUND-STATES OF MOLECULES .49. MINDO-3 STUDY OF RETRO-DIELS-ALDER REACTION OF CYCLOHEXENE, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 100, Pages: 5650-5659, ISSN: 0002-7863

Journal article

DEWAR MJS, FORD GP, MCKEE ML, RZEPA HS, THIEL W, YAMAGUCHI Yet al., 1978, SEMI-EMPIRICAL CALCULATIONS OF MOLECULAR VIBRATIONAL FREQUENCIES - MNDO METHOD, JOURNAL OF MOLECULAR STRUCTURE, Vol: 43, Pages: 135-138, ISSN: 0022-2860

Journal article

This data is extracted from the Web of Science and reproduced under a licence from Thomson Reuters. You may not copy or re-distribute this data in whole or in part without the written consent of the Science business of Thomson Reuters.

Request URL: http://wlsprd.imperial.ac.uk:80/respub/WEB-INF/jsp/search-html.jsp Request URI: /respub/WEB-INF/jsp/search-html.jsp Query String: id=00005161&limit=30&person=true&page=15&respub-action=search.html