Theoretical analysis of ADP molecule in gas phase and aqueous solution: a DFT and PCM/TD-DFT study

Autor:	Yavuz EKİNCİOĞLU
Rok vydání:	2022
Předmět:	Engineering Chemical Materials Chemistry Molecular Medicine Key words: ADP PCM/TD-DFT Excited states Absorption Emission Physical and Theoretical Chemistry Biochemistry Genetics and Molecular Biology (miscellaneous) Biochemistry Mühendislik Kimya Computer Science Applications
Zdroj:	Volume: 6, Issue: 1 31-41 Turkish Computational and Theoretical Chemistry
ISSN:	2587-1722 2602-3237
DOI:	10.33435/tcandtc.1013238
Popis:	This paper has reported some theoretical results for the geometry optimization in ground state (S0) and the first excited state (S1), the frontier molecular orbitals, the global chemical reactivity descriptor, the excited states, the absorption and emission spectra in gas phase and aqueous solution of protonated Adenosine diphosphate molecule. Also, the excited state intramolecular proton transfer process was reported between O37-H38∙∙∙N13 bonds. Then, the results obtained have been compared with the experimental data reported and, therefore, available in literature. All calculations were carried out using density functional theory and time-dependent density functional theory method with B3LYP functional with 6-311+G (d, p) basis set. As well as, the solvent effects were investigated using Polarizable Continuum Model. As a conclusion, it has been indicated that the theoretical results obtained in this work are all in well agreement with experimental counterparts taken from literature.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18dbd1bd59c36f7c5ce084b04193112a https://doi.org/10.33435/tcandtc.1013238 Zobrazit plný text záznamu