Publications
462 results found
Dewar MJS, Haddon RC, Komornicki A, et al., 1977, Ground States of Molecules. 34.1 MINDO/3 Calculations for Nonclassical Ions, Journal of the American Chemical Society, Vol: 99, Pages: 377-385, ISSN: 0002-7863
MIN DO/3 calculations are reported for the 2-norbornyl, 2-methyl-2-norbornyl, 5-norbornenyl, and 2-bicyclo[2.1.1]-hexyl cations and for π complexes isomeric with them. The classical structures are favored for 2-norbornyl and 2-methyl-2-norbornyl, whereas the π complexes are more stable for the other two. MINDO/3 calculations of ESCA spectra for the classical and π complex forms of 2-norbornyl indicate that the spectrum observed by Olah et al. corresponded to the former. MINDO/3 predicts a hitherto disregarded π complex structure to be the most stable form of 2-norbornyl. While this prediction may well be erroneous, the structure in question should be at least a low-energy species. STO-3G calculations are reported for several 2-norbornyl isomers. © 1977, American Chemical Society. All rights reserved.
DEWAR MJS, RZEPA HS, 1977, GROUND-STATES OF MOLECULES .42. VIBRATIONAL FREQUENCIES OF ISOTOPICALLY-SUBSTITUTED MOLECULES CALCULATED USING MINDO-3 FORCE CONSTANTS, JOURNAL OF MOLECULAR STRUCTURE, Vol: 40, Pages: 145-149, ISSN: 0022-2860
- Author Web Link
- Cite
- Citations: 15
DEWAR MJS, FORD GP, RZEPA HS, 1977, ELECTROCYCLIC RING-OPENING OF 1ALPHA,4ALPHA BICYCLO[2.2.0]HEXA-2,5-DIENES AND 1ALPHA,4BETA-BICYCLO[2.2.0]HEXA-2,5-DIENES (CIS AND TRANS DEWAR BENZENES) - MNDO (MODIFIED NEGLECT OF DIATOMIC OVERLAP) SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS, JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, Pages: 728-730, ISSN: 0022-4936
- Author Web Link
- Cite
- Citations: 13
DEWAR MJS, OLIVELLA S, RZEPA HS, 1977, MNDO STUDY OF OZONE AND ITS DECOMPOSITION INTO (O2+O), CHEMICAL PHYSICS LETTERS, Vol: 47, Pages: 80-84, ISSN: 0009-2614
- Author Web Link
- Cite
- Citations: 46
SWANSON BI, RAFALKO JJ, RZEPA HS, et al., 1977, DISSOCIATIVE PATHWAYS AND MOLECULAR VIBRATIONS - COMPLIANCE CONSTANTS AND MINIMUM ENERGY COORDINATES FOR BF3 AND SO3, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 99, Pages: 7829-7834, ISSN: 0002-7863
- Author Web Link
- Cite
- Citations: 19
CHALLIS BC, RZEPA HS, 1977, HETEROAROMATIC HYDROGEN-EXCHANGE REACTIONS .9. ACID-CATALYZED DECARBOXYLATION OF INDOLE-3-CARBOXYLIC ACIDS, JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, Pages: 281-286, ISSN: 0300-9580
- Author Web Link
- Open Access Link
- Cite
- Citations: 9
DEWAR MJS, RZEPA HS, 1977, GASEOUS IONS .4. MINDO-3 CALCULATIONS FOR SOME SIMPLE ORGANIC CATIONS AND FOR THEIR HYDROGEN ELIMINATION-REACTIONS, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 99, Pages: 7432-7439, ISSN: 0002-7863
- Author Web Link
- Cite
- Citations: 150
DEWAR MJS, FORD GP, RZEPA HS, 1977, MNDO STUDY OF STRUCTURES, VIBRATIONAL FREQUENCIES, AND IONIZATION ENERGIES OF 1ST 5 POLY-YNES, CHEMICAL PHYSICS LETTERS, Vol: 50, Pages: 262-265, ISSN: 0009-2614
- Author Web Link
- Cite
- Citations: 14
DEWAR MJS, FORD GP, MCKEE ML, et al., 1977, COPE REARRANGEMENT - MINDO-3 STUDIES OF REARRANGEMENTS OF 1,5-HEXADIENE AND BICYCLO[2.2.0]HEXANE, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 99, Pages: 5069-5073, ISSN: 0002-7863
- Author Web Link
- Cite
- Citations: 130
CHALLIS BC, RZEPA HS, 1975, HETEROAROMATIC HYDROGEN-EXCHANGE REACTIONS .8. IONIZATION OF 1,3-DIMETHYLINDOLIN-2-ONE, JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, Pages: 1822-1826, ISSN: 0300-9580
- Author Web Link
- Open Access Link
- Cite
- Citations: 4
CHALLIS BC, RZEPA HS, 1975, MECHANISM OF DIAZO-COUPLING TO INDOLES AND EFFECT OF STERIC HINDRANCE ON RATE-LIMITING STEP, JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, Pages: 1209-1217, ISSN: 0300-9580
- Author Web Link
- Open Access Link
- Cite
- Citations: 30
KING GS, RZEPA HS, MAGNUS PD, 1972, REDUCTIVE AND OXIDATIVE CLEAVAGE OF 5-PHENYL-DELTA-2-ISOXAZOLINE-3-CARBOXYLIC ACID, JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1, Pages: 437-&, ISSN: 0300-922X
- Author Web Link
- Cite
- Citations: 32
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.