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Volumn 469, Issue 1-3, 1999, Pages 77-102

Copolymers of carbon dioxide and nitrogen: An AM1 and ab initio computational study

Author keywords

Ab initio; Carbon dioxide polymer; Carbon dioxide nitrogen copolymer; High energy materials; Nitrogen polymer; Nitrogen oxygen heterocyclic compounds; Semiempirical

Indexed keywords

AZETIDINE DERIVATIVE; BICYCLO COMPOUND; CARBON DIOXIDE; COPOLYMER; CYCLOHEXANE DERIVATIVE; NITROGEN;

EID: 0033198958     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00575-2     Document Type: Article
Times cited : (10)

References (53)
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    • At the MP2/6-31G* level hexaazabenzene is a hilltop with two imaginary frequencies: Ref. [4].
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    • Most of the substituted oxirenes studied computationally are transition states for ring opening: J.E. Fowler, J.M. Galbraith, G. Vacek, H.F. Schaefer, J. Am. Chem. Soc., 116 (1994) 9311. Oxirene itself is predicted to be a relative minimum or a transition state depending on the computational level: G. Vacek, J.M. Galbraith, Y. Yamaguchi, H.F. Schaefer, J. Phys. Chem. 98 (1994) 8660.
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    • -1: Ref. [13].
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    • 2): author's observation.
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    • It has been suggested that PM3 is better than AMI for calculating heats of formation of small, nitrogen-rich rings: [2-8].
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    • -1 as the "normal" N-O stretching frequency, then the values calculated for these species suggest abnormally weak N-O bonds.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.