Premium
First Hyperpolarizability Evolutions of Some Extended Sesquifulvalene Compounds
Author(s) -
Mang Chaoyong,
Liu Caiping,
Yang Zhiyi,
Peng Li,
Wu Kechen
Publication year - 2011
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201180256
Subject(s) - hyperpolarizability , chemistry , polarizability , dipole , computational chemistry , density functional theory , molecular orbital , cyclopentadienyl complex , moment (physics) , molecular physics , molecule , chemical physics , organic chemistry , quantum mechanics , physics , catalysis
Molecular orbital calculations of some extended sesquifulvalene compounds as O n with olefins bridge and T n with thiophenes bridge as well as their corresponding cyclopentadienyl‐iron(II) coordination compounds as IO n and IT n at the hybrid density functional theory level demonstrate that the dipole moment depends linearly on the molecular size ( n ), and the linear polarizability depends linearly on n 2 as well as the first hyperpolarizability also has a linear dependence on n 3 .
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom