Details der Publikation - Nuclear magnetic and nuclear quadrupole resonance parameters of β-carboline derivatives calculated using density functional theory

Nuclear magnetic and nuclear quadrupole resonance parameters of β-carboline derivatives calculated using density functional theory

Abstract A density functional theory (DFT) calculations using B3LYP/6-311++G(d,p) method were carried out to investigate the relative stability of the molecules of β-carboline derivatives such as harmaline, harmine, harmalol, harmane and norharmane. Calculated nuclear quadrupole resonance (NQR) parameters were used to determine the 14N nuclear quadrupole coupling constant χ, asymmetry parameter η and EFG tensor (qzz). For better understanding of the electronic structure of β-carboline derivatives, natural bond orbital (NBO) analysis, isotropic and anisotropic NMR chemical shieldings were calculated for 14N nuclei using GIAO method for the optimized structures. The NBO analysis shows that pyrrole ring nitrogen (N9) atom has greater tendency than pyridine ring nitrogen (N2) atom to participate in resonance interactions and aromaticity development in the all of these structures. The NMR and NQR parameters were studied in order to find the correlations between electronic structure and the structural stability of the studied molecules..

Medienart:	E-Artikel

Erscheinungsjahr:	2017
Erschienen:	2017

Enthalten in:	Zur Gesamtaufnahme - volume:91
Enthalten in:	Russian journal of physical chemistry / A - 91(2017), 4 vom: 28. März, Seite 733-738

Sprache:	Englisch

Beteiligte Personen:	Ahmadinejad, Neda [VerfasserIn] Tari, Mostafa Talebi [VerfasserIn]

Links:	Volltext [lizenzpflichtig]

Themen:	β-carboline derivatives DFT calculations NBO analysis NMR tensors NQR Parameters

Anmerkungen:	© Pleiades Publishing, Ltd. 2017

doi:	10.1134/S0036024417040185

funding:
Förderinstitution / Projekttitel:

PPN (Katalog-ID):	OLC2086708971

Internformat


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245	1	0	\|a Nuclear magnetic and nuclear quadrupole resonance parameters of β-carboline derivatives calculated using density functional theory
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520			\|a Abstract A density functional theory (DFT) calculations using B3LYP/6-311++G(d,p) method were carried out to investigate the relative stability of the molecules of β-carboline derivatives such as harmaline, harmine, harmalol, harmane and norharmane. Calculated nuclear quadrupole resonance (NQR) parameters were used to determine the 14N nuclear quadrupole coupling constant χ, asymmetry parameter η and EFG tensor (qzz). For better understanding of the electronic structure of β-carboline derivatives, natural bond orbital (NBO) analysis, isotropic and anisotropic NMR chemical shieldings were calculated for 14N nuclei using GIAO method for the optimized structures. The NBO analysis shows that pyrrole ring nitrogen (N9) atom has greater tendency than pyridine ring nitrogen (N2) atom to participate in resonance interactions and aromaticity development in the all of these structures. The NMR and NQR parameters were studied in order to find the correlations between electronic structure and the structural stability of the studied molecules.
650		4	\|a β-carboline derivatives
650		4	\|a DFT calculations
650		4	\|a NBO analysis
650		4	\|a NQR Parameters
650		4	\|a NMR tensors
700	1		\|a Tari, Mostafa Talebi \|4 aut
773	0	8	\|i Enthalten in \|t Russian journal of physical chemistry / A \|d Pleiades Publishing, 2007 \|g 91(2017), 4 vom: 28. März, Seite 733-738 \|h Online-Ressource \|w (DE-627)633755036 \|w (DE-600)2569139-9 \|w (DE-576)327903074 \|x 1531-863X \|7 nnns
773	1	8	\|g volume:91 \|g year:2017 \|g number:4 \|g day:28 \|g month:03 \|g pages:733-738
856	4	0	\|u https://dx.doi.org/10.1134/S0036024417040185 \|z lizenzpflichtig \|3 Volltext
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Nuclear magnetic and nuclear quadrupole resonance parameters of β-carboline derivatives calculated using density functional theory

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