Insight into the solvent effect on the structure, IR-spectrum, and hyperpolarizability of CpMe2Ta(benzyne), a mononuclear Tantalum–benzyne complex

Abstract

In this investigation, quantum chemical calculations using MPW1PW91 method were applied to analyze of the solvent effect on the structural, vibrational analysis, thermochemical parameters and first hyperpolarizability for CpMe₂Ta(benzyne) complex. The solvent effects on the structure and properties were examined by the self-consistent reaction field theory (SCRF) based on Polarizable Continuum Model (PCM). Good correlations exist between these parameters and dielectric constants of solvents. The wavenumbers of the IR-active symmetric stretching vibrations of Ta-Me in different solvents were correlated with the Kirkwood–Bauer–Magat equation (KBM). In addition, Monte Carlo simulations using standard procedure of Metropolis sampling were applied to investigate of the solvation of CpMe₂Ta(benzyne) complex. In addition, the bonding interaction between the CpTaMe₂ and benzyne fragments was analyzed by means of the energy decomposition analysis (EDA).