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Calculations of the structure and electronic properties of extended polar hydrocarbons
Author(s) -
Morley John O.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)61:6<991::aid-qua11>3.0.co;2-4
Subject(s) - polar , ring (chemistry) , chemistry , computational chemistry , series (stratigraphy) , electronic structure , nonlinear optical , electron , electron acceptor , chemical polarity , simple (philosophy) , nonlinear system , chemical physics , atomic physics , molecule , organic chemistry , physics , quantum mechanics , paleontology , philosophy , epistemology , biology
The structure and nonlinear optical potential of a series of polar unsaturated hydrocarbons containing the electron‐donating heptafulvene ring and electron‐attracting pentafulvene ring have been explored in terms of their first hyperpolarizabilities using a semiempirical sum‐over‐states and time‐dependent coupled Hartree‐Fock approach. Both methods predict that the hyperpolarizabilities of these simple hydrocarbons are substantial and exceed those found for many extended conventional donor‐acceptor systems. © 1997 John Wiley & Sons, Inc.