Calculation of Geometric Structure, Electronic Characteristics, Vibration Frequencies and Thermodynamic Properties of C11-C14 Alkyl- and Alkenyladamantanes according to DFT | Chapter 6 | Novel Aspects on Chemistry and Biochemistry Vol. 5

 The aim concerning this work is to conduct exploratory studies and quantum-chemical estimates by the means of functional of the strength density of DFT B3LYP/6-31G*, to study the structure and thermodynamic features of alkyl- and alkenyladamantanes C11-C14 and a comparison of the planned and experimental traits of homologues.It is possible to calculate strengthes of excited states in DFT. The excellent of the results and the low cost created DFT the main computational tool in quantum allure.For each molecule the concerning manipulation of numbers arrangement of the atoms has happened optimised using analytical computation methods. By scheming the frequencies of sane vibrations using second descendants, it was confirmed that the stationarity points contingent upon geometry addition are energy minima.Since obtaining exploratory data on the relative thermodynamic establishment of isomers of alkyl- and alkenyladamantanes is fraught accompanying certain difficulties, containing those in the identification of the isomers and perseverance of their spatial construction, computational methods are anticipated to play a very main role in answering these problems.

Author(s) Details:

A. Saginayev,
NP JSC “S. Utebaev Atyrau of Oil and Gas University”, Atyrau, Kazakhstan.

A. Apendina,
NP JSC “K. Zhubanov Aktobe Regional University”, Aktobe, Kazakhstan.

E. Dosmurzina,
NP JSC “K. Zhubanov Aktobe Regional University”, Aktobe, Kazakhstan.

R. Orynbasar,
NP JSC “K. Zhubanov Aktobe Regional University”, Aktobe, Kazakhstan.

Z. Sultanmuratova,
NP JSC “K. Zhubanov Aktobe Regional University”, Aktobe, Kazakhstan.

Please see the link here: https://stm.bookpi.org/NACB-V5/article/view/11579