Calculations of Charge Transfer with DNA bases and Local and Global Chemical Activity by Computational Chemistry Method of (±)-(1SR,8RS,10RS)-9,9,10-Tribromotricyclo[6.2.1.02,7]undeca-2,4,6-triene

All the theoretical calculations of molecular structure were calculated by Gaussian 09 program with B3LYP density functional model with 6-311G(d,p) basis set. The aim of this paper is survey the local and global chemical activity parameters to identify the electrophilic and nucleophilic nature of title compound. Electrophilic and nucleophilic nature is determined by hardness and softness parameters, MEP, net charges (MPA and NPA), Fukui functions. In the molecular systems of quantum chemistry, NBO analyis is used to examine the stabilization energy of E(2), conjugate interactions and charge transfer. ECT (electrophilicity-based charge transfer) method examines the electrophilic and nucleophilic nature of the molecule and DNA bases, taking into account their interactions with ΔN, (charge transfer), parameter. Also, the nonlinear optical properties (NLO) were determined by dipol moment, polarizability and first order hyperpolarizibility parameters