Nearest-Neighbour and Non-Nearest-Neighbour Non-Covalent Interactions between Substituents in the Aromatic Systems: Experimental and Theoretical Investigation of Functionally Substituted Benzophenones

Benzophenone derivatives exhibit not only biological activity but also act as photo initiator and UV blocker. We carried out experimental and theoretical thermochemical studies of hydroxy- and methoxy-substituted benzophenones. Standard molar enthalpies of vaporisation were obtained from the tempera...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2022-12, Vol.27 (23), p.8477
Main Authors: Samarov, Artemiy A, Kondratev, Stanislav O, Verevkin, Sergey P
Format: Article
Language:English
Subjects:
Benzophenone
Benzophenones
Biological activity
enthalpy of formation
enthalpy of vaporisation
group-additivity
Heat
Hydrogen
Hydrogen Bonding
Hydrogen bonds
Phase transitions
quantum chemical calculations
structure–property relationships
Substitutes
Temperature
Temperature dependence
Thermodynamics
Transpiration
Ultraviolet radiation
Vapor phases
Vapor Pressure
Vaporization
vapour pressure
Volatilization
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Summary:Benzophenone derivatives exhibit not only biological activity but also act as photo initiator and UV blocker. We carried out experimental and theoretical thermochemical studies of hydroxy- and methoxy-substituted benzophenones. Standard molar enthalpies of vaporisation were obtained from the temperature dependence of vapour pressures measured by the transpiration method. The thermodynamic data on phase transitions available in the literature (crystal-gas, crystal-liquid, and liquid-gas) were also collected and evaluated. High-level quantum chemical methods G3MP2 and G4 were used to estimate the standard molar enthalpies of formation of substituted benzophenones in the gas phase and establish agreement between experimental and theoretical results. The application of the "centrepiece" group-contribution approach to hydroxy- and methoxy-substituted benzophenones was demonstrated. A quantitative assessment of the hydrogen bond was carried out using various approaches based on experimental data and quantum chemical calculations.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules27238477