Solvent effects on conformation stability fundamental stretching vibrations NLO properties optical band gap and chemical reactivity of 4-boronobenzoic acid : A comparative DFT study. Mehmet Fatih Kaya* 1 Faculty of Sciences and Arts Piri Reis University Istanbul Turkey * Corresponding author: E-mail: [email protected] Tel: +902165810050 / 1630 Abstract The impacts of solvent on the conformation carbonyl and hydroxyl molecule of 4-carboxyphenylboronic acid (C7H7BO4) were examined by use of density functional theory. The criteria applied was B3LYP with the 6-311G(d p) set together with polarizable continuum model (PCM). The computations during investigations focused on four isomers in twenty differing polar and non-polar organic dissolving in the compound. The theory-based counts of the solvent-triggered C=O and O-H extending trembles were highly related to the practical solvent indicators like the Kirkwood-Bauer-Magat (KBM) model the solvent acceptor number (AN) Swain indicators and the Linear Solvation Energy Relationships (LSER). The existing task fussy seeks the HONDO program. Journal of computational chemistry 1991. 12(4): p. 487-504.70.Lawrence I. and K. Lin A concordance correlation coefficient to evaluate reproducibility. Biometrics 1989: p. 255-268.71.Armaković S. et al. Sumanene and its adsorption properties towards CO CO2 and NH3 molecules. Journal of molecular modeling 2014. 20(4): p. 2170.72.Shariatinia Z. and S. Shahidi A DFT study on the physical adsorption of cyclophosphamide derivatives on the surface of fullerene C 60 nanocage. Journal of Molecular Graphics and Modelling 2014. 52: p. 71-81.73.Weiner P.K. et al. Electrostatic potential molecular surfaces. Proceedings of the National Academy of Sciences 1982. 79(12): p. 3754-3758.74.Hunter C.A. Quantifying intermolecular interactions: guidelines for the molecular recognition toolbox. Angewandte Chemie International Edition 2004. 43(40): p. 5310-5324.75.Devaiah C.T. B. Hemavathi and T. Ahipa New blue emissive conjugated small molecules with low lying HOMO energy levels for optoelectronic applications. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2017. 175: p. 222-228. [...]
I need paraphrase of my academic paper. I will send ithenticate report too. I want to avoid ithenticate report also my grammar mistakes.