THEORETICAL STUDY OF VARIOUS SOLVENTS EFFECT ON 5-FLUOROURACIL-VITAMIN B3 COMPLEX USING PCM METHOD

ABSTRACT In this article, a detailed study of the solvent effects on the stability order, binding energy and hydrogen bond strength in 5-Fluorouracil-Vitamin B3 (FU–VB) complex is performed using M05-2X method with 6-311++G(d,p) basis set. Based on the average of the calculated H-bond ener...

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Autores principales:	Khanmohammadi,Azadeh, Mohammadi,Marziyeh
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2019
Materias:	5-Fluorouracil Vitamin B3 Solvent effect NBO QTAIM
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072019000104337
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spelling	oai:scielo:S0717-970720190001043372019-04-11THEORETICAL STUDY OF VARIOUS SOLVENTS EFFECT ON 5-FLUOROURACIL-VITAMIN B3 COMPLEX USING PCM METHODKhanmohammadi,AzadehMohammadi,Marziyeh 5-Fluorouracil Vitamin B3 Solvent effect NBO QTAIM ABSTRACT In this article, a detailed study of the solvent effects on the stability order, binding energy and hydrogen bond strength in 5-Fluorouracil-Vitamin B3 (FU–VB) complex is performed using M05-2X method with 6-311++G(d,p) basis set. Based on the average of the calculated H-bond energies, the H-bond strength of FU-VB complex in gas phase is more than solution phase. The binding energy in solution phase is also lower than the gas phase. Therefore, the stability of the studied complex increases in solution phase with respect to the gas phase. Furthermore, the topological properties of the electron density distribution are analyzed in term of the Bader Quantum Theory of “Atoms in Molecules” (QTAIM). The natural bond orbital (NBO) method is also applied to get a more precise insight into the nature of intermolecular interactions. Finally, the solvent effect on the frontier molecular orbital energies (HOMO and LUMO), chemical potential and hardness of FU–VB complex is investigated.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.64 n.1 20192019-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072019000104337en10.4067/s0717-97072019000104337
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	5-Fluorouracil Vitamin B3 Solvent effect NBO QTAIM
spellingShingle	5-Fluorouracil Vitamin B3 Solvent effect NBO QTAIM Khanmohammadi,Azadeh Mohammadi,Marziyeh THEORETICAL STUDY OF VARIOUS SOLVENTS EFFECT ON 5-FLUOROURACIL-VITAMIN B3 COMPLEX USING PCM METHOD
description	ABSTRACT In this article, a detailed study of the solvent effects on the stability order, binding energy and hydrogen bond strength in 5-Fluorouracil-Vitamin B3 (FU–VB) complex is performed using M05-2X method with 6-311++G(d,p) basis set. Based on the average of the calculated H-bond energies, the H-bond strength of FU-VB complex in gas phase is more than solution phase. The binding energy in solution phase is also lower than the gas phase. Therefore, the stability of the studied complex increases in solution phase with respect to the gas phase. Furthermore, the topological properties of the electron density distribution are analyzed in term of the Bader Quantum Theory of “Atoms in Molecules” (QTAIM). The natural bond orbital (NBO) method is also applied to get a more precise insight into the nature of intermolecular interactions. Finally, the solvent effect on the frontier molecular orbital energies (HOMO and LUMO), chemical potential and hardness of FU–VB complex is investigated.
author	Khanmohammadi,Azadeh Mohammadi,Marziyeh
author_facet	Khanmohammadi,Azadeh Mohammadi,Marziyeh
author_sort	Khanmohammadi,Azadeh
title	THEORETICAL STUDY OF VARIOUS SOLVENTS EFFECT ON 5-FLUOROURACIL-VITAMIN B3 COMPLEX USING PCM METHOD
title_short	THEORETICAL STUDY OF VARIOUS SOLVENTS EFFECT ON 5-FLUOROURACIL-VITAMIN B3 COMPLEX USING PCM METHOD
title_full	THEORETICAL STUDY OF VARIOUS SOLVENTS EFFECT ON 5-FLUOROURACIL-VITAMIN B3 COMPLEX USING PCM METHOD
title_fullStr	THEORETICAL STUDY OF VARIOUS SOLVENTS EFFECT ON 5-FLUOROURACIL-VITAMIN B3 COMPLEX USING PCM METHOD
title_full_unstemmed	THEORETICAL STUDY OF VARIOUS SOLVENTS EFFECT ON 5-FLUOROURACIL-VITAMIN B3 COMPLEX USING PCM METHOD
title_sort	theoretical study of various solvents effect on 5-fluorouracil-vitamin b3 complex using pcm method
publisher	Sociedad Chilena de Química
publishDate	2019
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072019000104337
work_keys_str_mv	AT khanmohammadiazadeh theoreticalstudyofvarioussolventseffecton5fluorouracilvitaminb3complexusingpcmmethod AT mohammadimarziyeh theoreticalstudyofvarioussolventseffecton5fluorouracilvitaminb3complexusingpcmmethod
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THEORETICAL STUDY OF VARIOUS SOLVENTS EFFECT ON 5-FLUOROURACIL-VITAMIN B3 COMPLEX USING PCM METHOD

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