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DFT study on the second‐order nonlinear optical property of 12‐vertex close‐carborane derivatives
Author(s) -
Fan Min,
Sun ShiLing,
Qiu YongQing,
Liu XiaoDong,
Su ZhongMin
Publication year - 2011
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/qua.22455
Subject(s) - hyperpolarizability , alkali metal , carborane , chemistry , halogen , computational chemistry , vertex (graph theory) , nonlinear optical , density functional theory , order (exchange) , nonlinear system , stereochemistry , physics , organic chemistry , quantum mechanics , mathematics , graph , finance , economics , alkyl , discrete mathematics
Density functional theory (DFT) BHandHLYP method based on the 6‐31G(d) level was employed to optimize the structures of 12‐vertex substituted carboranes. The finite field (FF) method was adopted to study their second‐order nonlinear optical coefficients. Moreover, the electron spectra of systems were analyzed. The results show carboranes with alkali‐metal substituted have considerably large first hyperpolarizability (β tot ) values which is 2–3 order of magnitude larger than that of unsubstituted carborane (14.5 a.u). For halogen and organic group substituted systems, however, the β tot values are only enhanced by one order of magnitude. The β values of carboranes obviously enhance after alkali‐metal substitution. This study may evoke the possibility to explore a new thriving area, i.e., alkali‐metal substituted carboranes for NLO application. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011