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The quantum‐chemical study of organic octupolar chromophore triaminotrinitrobenzene and the dimer: Topological analysis and nonlinear optical characteristics
Author(s) -
Balakina Marina Yu.,
Fominykh Olga D.
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.22742
Subject(s) - hyperpolarizability , chemistry , chromophore , intramolecular force , intermolecular force , dimer , molecule , polarizability , tatb , computational chemistry , polarizable continuum model , hydrogen bond , density functional theory , crystallography , chemical physics , solvation , stereochemistry , photochemistry , organic chemistry , detonation , explosive material
The nonempirical calculations of the structure and molecular polarizabilities of octupolar 1,3,5‐triamino‐2,4,6‐trinitrobenzene ( TATB ) molecule and 2TATB dimer, formed of two chromophores through H‐bonding between Oxygens of nitro groups and hydrogens of amino groups of the neighboring molecule, were calculated by TDHF/aug‐cc‐pVDZ′ method. The characterization of 2TATB formation is carried out in the framework of topological Atoms in Molecules approach. The analysis of electron charge density distribution has given evidence to the existence of two equivalent intermolecular NH…O bonds with the bond length of 2.458 Å; the intramolecular H‐bonds between oxygens and hydrogens of alternating nitro‐ and amino groups are also detected. The study of the solvent effect on the TATB electric properties, performed in the framework of conventional polarizable continuum model, demonstrated weak dependence of molecular polarizabilities on the solvent polarity. The polarizability of 2TATB dimer is nearly twice as large as that of TATB , whereas the modulus of the first hyperpolarizability of 2TATB is ∼2.3 times greater than that of TATB , thus exhibiting the cooperative effect. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011