New approach to the modeling of dielectric media effects in ab initio quantum chemical calculations

Background: Pharmacological and physicochemical classification of bases’ selected analogues of nucleic acids is proposed in the study. Objective: Structural parameters received by the PCM (Polarizable Continuum Model) with several types of calculation methods for the structures in vacuo and in the aquatic environment together with the huge set of extra molecular descriptors obtained by the professional software and literature values of biological activity were used to search the relationships. Methods: Principal Component Analysis (PCA) together with Factor Analysis (FA) and Multiple Linear Regressions (MLR) as the types of the chemometric approach based on semi-empirical ab initio molecular modeling studies were performed. Results: The equations with statistically significant descriptors were proposed to demonstrate both the common and differentiating characteristics of the bases' analogues of nucleic acids based on the quantum chemical calculations and biological activity data. Conclusion: The obtained QSAR models can be used for predicting and explaining the activity of studied molecules.

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Theoretical analysis of means of preventing Si–C bond cleavage during polycondensation of organosilanes to organosilicas

New Journal of Chemistry ◽

10.1039/d0nj05586g ◽

2021 ◽

Author(s):

Soichi Shirai ◽

Shinji Inagaki

Keyword(s):

Theoretical Analysis ◽

Ab Initio ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Bond Cleavage ◽

Model Compounds ◽

Analysis Of Means

Practical strategies for suppressing Si–C cleavage during the polycondensation of organosilanes were presented based on ab initio quantum chemical calculations of model compounds.

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Ab initio quantum-chemical calculations of the energies and structures of 1,2-acetylenedithiol isomers

Journal of Structural Chemistry ◽

10.1007/s10947-009-0029-8 ◽

2009 ◽

Vol 50 (2) ◽

pp. 195-200 ◽

Cited By ~ 1

Author(s):

Yu. V. Frolov ◽

A. V. Vashchenko ◽

A. G. Mal’kina ◽

B. A. Trofimov

Keyword(s):

Ab Initio ◽

Quantum Chemical Calculations ◽

Quantum Chemical

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Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes

10.26434/chemrxiv.11424783.v4 ◽

2020 ◽

Author(s):

Sopanant Datta ◽

Taweetham Limpanuparb

Keyword(s):

Ab Initio ◽

Quantum Chemical Calculations ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Software Package ◽

Geometry Optimization ◽

Theoretical Data ◽

Basis Set ◽

Chemical Calculation ◽

Custom Made

<p>This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from <i>ab initio</i> geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 1504 structures of halobenzenes, three structures of xylenes and one structure of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided.</p>

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