Theoretical Studies and Computer Modeling of Supramolecular Chemical Systems: Structure, Properties and Reactivity

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Theoretical Studies and Computer Modeling of Supramolecular Chemical Systems: Structure, Properties and Reactivity. / Novikov, Alexander S.

в: Chemistry Proceedings, Том 12, № 1, 88, 18.11.2022.

Результаты исследований: Научные публикации в периодических изданиях › статья в журнале по материалам конференции › Рецензирование

BibTeX

@article{1ff71806eb574b97a0e484eef8caaa81,

title = "Theoretical Studies and Computer Modeling of Supramolecular Chemical Systems: Structure, Properties and Reactivity",

abstract = "The results of my research in the fields of theoretical studies and computer modeling of supramolecular chemical systems were presented. The main attention was focused on theoretical studies in the following topics: cycloaddition and nucleophilic addition reactions involving substrates with multiple CC and CN bonds, their mechanisms, driving forces, kinetics and thermodynamics; the consideration of the catalysis of hydrocarbons oxidation processes and their conversion to alcohols, ethers, aldehydes, ketones and carboxylic acids; investigations of various unusual types of non-covalent interactions (from quite trivial hydrogen bonds to more exotic σ-hole, π-hole and metallophilic interactions) in organic, organometallic and coordination compounds. Some fundamental issues of supramolecular chemical systems were also discussed (e.g., structure and properties of chemical compounds and their supramolecular associates; conformational transitions and rotation barriers of functional groups; nature of chemical bonds; orbital and charge factors; photophysical properties).",

keywords = "coordination chemistry, organometallic chemistry, inorganic chemistry, organic chemistry, quantum chemical calculations, computer modeling, supramolecular systems, catalysis, reactivity",

author = "Novikov, {Alexander S.}",

note = "Novikov, A.S. Theoretical Studies and Computer Modeling of Supramolecular Chemical Systems: Structure, Properties and Reactivity. Chem. Proc. 2022, 12, 88. https://doi.org/10.3390/ecsoc-26-13717",

year = "2022",

month = nov,

day = "18",

doi = "10.3390/ecsoc-26-13717",

language = "English",

volume = "12",

journal = "Chemistry Proceedings",

issn = "2673-4583",

publisher = "MDPI AG",

number = "1",

}

RIS

TY - JOUR

T1 - Theoretical Studies and Computer Modeling of Supramolecular Chemical Systems: Structure, Properties and Reactivity

AU - Novikov, Alexander S.

N1 - Novikov, A.S. Theoretical Studies and Computer Modeling of Supramolecular Chemical Systems: Structure, Properties and Reactivity. Chem. Proc. 2022, 12, 88. https://doi.org/10.3390/ecsoc-26-13717

PY - 2022/11/18

Y1 - 2022/11/18

N2 - The results of my research in the fields of theoretical studies and computer modeling of supramolecular chemical systems were presented. The main attention was focused on theoretical studies in the following topics: cycloaddition and nucleophilic addition reactions involving substrates with multiple CC and CN bonds, their mechanisms, driving forces, kinetics and thermodynamics; the consideration of the catalysis of hydrocarbons oxidation processes and their conversion to alcohols, ethers, aldehydes, ketones and carboxylic acids; investigations of various unusual types of non-covalent interactions (from quite trivial hydrogen bonds to more exotic σ-hole, π-hole and metallophilic interactions) in organic, organometallic and coordination compounds. Some fundamental issues of supramolecular chemical systems were also discussed (e.g., structure and properties of chemical compounds and their supramolecular associates; conformational transitions and rotation barriers of functional groups; nature of chemical bonds; orbital and charge factors; photophysical properties).

AB - The results of my research in the fields of theoretical studies and computer modeling of supramolecular chemical systems were presented. The main attention was focused on theoretical studies in the following topics: cycloaddition and nucleophilic addition reactions involving substrates with multiple CC and CN bonds, their mechanisms, driving forces, kinetics and thermodynamics; the consideration of the catalysis of hydrocarbons oxidation processes and their conversion to alcohols, ethers, aldehydes, ketones and carboxylic acids; investigations of various unusual types of non-covalent interactions (from quite trivial hydrogen bonds to more exotic σ-hole, π-hole and metallophilic interactions) in organic, organometallic and coordination compounds. Some fundamental issues of supramolecular chemical systems were also discussed (e.g., structure and properties of chemical compounds and their supramolecular associates; conformational transitions and rotation barriers of functional groups; nature of chemical bonds; orbital and charge factors; photophysical properties).

KW - coordination chemistry

KW - organometallic chemistry

KW - inorganic chemistry

KW - organic chemistry

KW - quantum chemical calculations

KW - computer modeling

KW - supramolecular systems

KW - catalysis

KW - reactivity

U2 - 10.3390/ecsoc-26-13717

DO - 10.3390/ecsoc-26-13717

M3 - Conference article

VL - 12

JO - Chemistry Proceedings

JF - Chemistry Proceedings

SN - 2673-4583

IS - 1

M1 - 88

ER -

ID: 103721129