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Density functional study of tricyclo[3,3,1,1 3,7 ]decane and tricyclo[3,3,1,1 3,7 ]decsilane and their halogen derivatives
Author(s) -
Lu LiHwa
Publication year - 1999
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(1999)72:3<189::aid-qua3>3.0.co;2-u
Subject(s) - decane , chemistry , halogen , computational chemistry , ab initio , molecule , standard enthalpy of formation , density functional theory , ionization energy , homo/lumo , molecular orbital , ionization , organic chemistry , ion , alkyl
The B3LYP/3‐21G* ab initio molecular orbital method from the Gaussian 94 computer program package was applied to study tricyclo[3,3,1,1 3,7 ]decane and tricyclo[3,3,1,1 3,7 ]decsilane molecules and their halogen derivatives (1,3,5,7‐tetrahalotricyclo[3,3,1,1 3,7 ]decane and 1,3,5,7‐tetrahalotricyclo[3,3,1,1 3,7 ]decsilane, C 10 H 12 X 4 , and Si 10 H 12 X 4 ). The optimized structures of these compounds were obtained. Ionization potentials, HOMO and LUMO energies, energy gaps, heats of formation, atomization energies, and vibration frequencies were calculated. These calculations indicate that these molecules are stable and have T d symmetry. Tricyclo[3,3,1,1 3,7 ]decsilane and its halogen derivatives (Si 10 H 12 X 4 ) are found to have higher conductivity than that of tricyclo[3,3,1,1 3,7 ]decane and its halogen derivatives (C 10 H 12 X 4 ). 1,3,5,7‐Tetraflourotricyclo[3,3,1,1 3,7 ]decane (C 10 H 12 F 4 ) and 1,3,5,7‐tetraflourotricyclo[3,3,1,1 3,7 ]decsilane (Si 10 H 12 F 4 ) were found to be the easiest compounds to form and the most difficult to dissociate of all 1,3,5,7‐tetrahalotricyclo[3,3,1,1 3,7 ]decane and 1,3,5,7‐tetrahalotricyclo[3,3,1,1 3,7 ]decsilane compounds, respectively. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 72: 189–198, 1999