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
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NBO
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072019000104337
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