Complexation of Nicotinic Acid With First Generation Poly(Amidoamine) Dendrimers: A Microscopic View From Density Functional Theory

Complexation of Nicotinic Acid With First Generation Poly(Amidoamine) Dendrimers: A Microscopic View From Density Functional Theory Publisher

Badalkhanikhamseh F¹ ; Bahrami A² ; Ebrahimhabibi A^{3, 4} ; Hadipour NL¹

Show Affiliations

1. Department of Physical Chemistry, Tarbiat Modares University, Tehran, Iran
2. Department of Chemistry, Urmia University, Urmia, Iran
3. Biosensor Research Center, Endocrinology and Metabolism Molecular-Cellular Sciences Institute, Tehran University of Medical Sciences, Tehran, Iran
4. Endocrinology and Metabolism Research Center, Endocrinology and Metabolism Clinical Sciences Institute, Tehran University of Medical Sciences, Tehran, Iran

Source: Chemical Physics Letters Published:2017

Abstract

This study explains some electronic and structural parameters of niacin (NA) encapsulation into PAMAM-G1 dendrimer using DFT calculations. Optimized structural geometries, interaction energies, NMR, NBO, and AIM analyses, in accordance with experiment, revealed that the stability of G1@NA complex can be attributed to the five intermolecular hydrogen bonds formed between the functional groups of G1 and NA. Because of nearing to the experimental results, all the calculations repeated again using a self-consistent reaction field (SCRF) and the polarizable continuum model (PCM) to address the implicit solvent effects and the obtained results were in line with the calculations in gas phase. © 2017

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Azadeh Ebrahim-Habibi (3)

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Style	Citing Format
MLA	Badalkhanikhamseh F, et al.. "Complexation of Nicotinic Acid With First Generation Poly(Amidoamine) Dendrimers: A Microscopic View From Density Functional Theory." Chemical Physics Letters, vol. 684, no. , 2017, pp. 103-112.
APA	Badalkhanikhamseh F, Bahrami A, Ebrahimhabibi A, Hadipour NL (2017). Complexation of Nicotinic Acid With First Generation Poly(Amidoamine) Dendrimers: A Microscopic View From Density Functional Theory. Chemical Physics Letters, 684(), 103-112.
Chicago	Badalkhanikhamseh F, Bahrami A, Ebrahimhabibi A, Hadipour NL. "Complexation of Nicotinic Acid With First Generation Poly(Amidoamine) Dendrimers: A Microscopic View From Density Functional Theory." Chemical Physics Letters 684, no. (2017): 103-112.
Harvard	Badalkhanikhamseh F et al. (2017) 'Complexation of Nicotinic Acid With First Generation Poly(Amidoamine) Dendrimers: A Microscopic View From Density Functional Theory', Chemical Physics Letters, 684(), pp. 103-112.
Vancouver	Badalkhanikhamseh F, Bahrami A, Ebrahimhabibi A, Hadipour NL. Complexation of Nicotinic Acid With First Generation Poly(Amidoamine) Dendrimers: A Microscopic View From Density Functional Theory. Chemical Physics Letters. 2017;684():103-112.
BibTex	@article{ author = {Badalkhanikhamseh F and Bahrami A and Ebrahimhabibi A and Hadipour NL}, title = {Complexation of Nicotinic Acid With First Generation Poly(Amidoamine) Dendrimers: A Microscopic View From Density Functional Theory}, journal = {Chemical Physics Letters}, volume = {684}, number = {}, pages = {103-112}, year = {2017} }
RIS	TY - JOUR AU - Badalkhanikhamseh F AU - Bahrami A AU - Ebrahimhabibi A AU - Hadipour NL TI - Complexation of Nicotinic Acid With First Generation Poly(Amidoamine) Dendrimers: A Microscopic View From Density Functional Theory JO - Chemical Physics Letters VL - 684 IS - SP - 103 EP - 112 PY - 2017 ER -

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