Natural orbitals of s-cis-butadiene and their relation to photochemical cyclization

U. Dinur; B. Honig

doi:10.1016/0009-2614(79)80252-3

Natural orbitals of s-cis-butadiene and their relation to photochemical cyclization

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Abstract

Natural orbitals of the three lowest single states of s-cis-butadiene are calculated by CNDO/S. Under the disrotatory closure of s-cis-butadiene to cyclobutene, the 2 ¹A₁ natural orbitals are correlated differently from that described by the usual orbital diagram. The natural orbital correlations account for the main features of the potential surface.

Original language	English
Pages (from-to)	588-592
Number of pages	5
Journal	Chemical Physics Letters
Volume	64
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(79)80252-3
State	Published - 15 Jul 1979
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(79)80252-3

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@article{69bdee1a6f6043fdbde1d263af50fb52,

title = "Natural orbitals of s-cis-butadiene and their relation to photochemical cyclization",

abstract = "Natural orbitals of the three lowest single states of s-cis-butadiene are calculated by CNDO/S. Under the disrotatory closure of s-cis-butadiene to cyclobutene, the 2 1A1 natural orbitals are correlated differently from that described by the usual orbital diagram. The natural orbital correlations account for the main features of the potential surface.",

author = "U. Dinur and B. Honig",

year = "1979",

month = jul,

day = "15",

doi = "10.1016/0009-2614(79)80252-3",

language = "English",

volume = "64",

pages = "588--592",

journal = "Chemical Physics Letters",

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publisher = "Elsevier B.V.",

number = "3",

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TY - JOUR

T1 - Natural orbitals of s-cis-butadiene and their relation to photochemical cyclization

AU - Dinur, U.

AU - Honig, B.

PY - 1979/7/15

Y1 - 1979/7/15

N2 - Natural orbitals of the three lowest single states of s-cis-butadiene are calculated by CNDO/S. Under the disrotatory closure of s-cis-butadiene to cyclobutene, the 2 1A1 natural orbitals are correlated differently from that described by the usual orbital diagram. The natural orbital correlations account for the main features of the potential surface.

AB - Natural orbitals of the three lowest single states of s-cis-butadiene are calculated by CNDO/S. Under the disrotatory closure of s-cis-butadiene to cyclobutene, the 2 1A1 natural orbitals are correlated differently from that described by the usual orbital diagram. The natural orbital correlations account for the main features of the potential surface.

UR - https://www.scopus.com/pages/publications/49249148667

U2 - 10.1016/0009-2614(79)80252-3

DO - 10.1016/0009-2614(79)80252-3

M3 - Article

AN - SCOPUS:49249148667

SN - 0009-2614

VL - 64

SP - 588

EP - 592

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

Natural orbitals of s-cis-butadiene and their relation to photochemical cyclization

Abstract

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