Density functional theory study of N–H⋯O, O–H⋯O and C–H⋯O hydrogen-bonding effects on the 14N and 2H nuclear quadrupole coupling tensors of N-acetyl-valine

Mehdi D. Esrafili; Hadi Behzadi; Nasser L. Hadipour

doi:10.1016/j.bpc.2007.11.006

Density functional theory study of N–H⋯O, O–H⋯O and C–H⋯O hydrogen-bonding effects on the 14N and 2H nuclear quadrupole coupling tensors of N-acetyl-valine

Biophysical Chemistry ◽

10.1016/j.bpc.2007.11.006 ◽

2008 ◽

Vol 133 (1-3) ◽

pp. 11-18 ◽

Cited By ~ 26

Author(s):

Mehdi D. Esrafili ◽

Hadi Behzadi ◽

Nasser L. Hadipour

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

Download Full-text

A Systematic Investigation of Hydrogen-Bonding Effects on the17O,14N, and2H Nuclear Quadrupole Resonance Parameters of Anhydrous and Monohydrated Cytosine Crystalline Structures: A Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp060301g ◽

2006 ◽

Vol 110 (22) ◽

pp. 10991-10996 ◽

Cited By ~ 20

Author(s):

Mahmoud Mirzaei ◽

Fatemeh Elmi ◽

Nasser L. Hadipour

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Nuclear Quadrupole Resonance ◽

Density Functional ◽

Systematic Investigation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Resonance Parameters ◽

Quadrupole Resonance ◽

Nuclear Quadrupole

Download Full-text

Density functional theory study of nitrogen-14 nuclear quadrupole coupling parameters of L-histidine: hydrogen-bonded system

Magnetic Resonance in Chemistry ◽

10.1002/mrc.3809 ◽

2012 ◽

Vol 50 (4) ◽

pp. 314-319 ◽

Cited By ~ 2

Author(s):

Maryam Mitra Elmi ◽

Abbas Ali Kaykhaei ◽

Fatemeh Elmi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Quadrupole Coupling ◽

Coupling Parameters ◽

Nuclear Quadrupole ◽

Hydrogen Bonded

Download Full-text

Density Functional Theory Study of the Hydrogen-Bonding Interaction of 1:1 Complexes of Alanine with Water

The Journal of Physical Chemistry A ◽

10.1021/jp040044k ◽

2004 ◽

Vol 108 (32) ◽

pp. 6735-6743 ◽

Cited By ~ 17

Author(s):

Hai-tao Zhang ◽

Zheng-yu Zhou ◽

Yun Shi

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Hydrogen Bonding Interaction ◽

Functional Theory ◽

Bonding Interaction

Download Full-text

Hydrogen Bonding versus Coordination of Adsorbate Molecules on Ti-Silicalites: A Density Functional Theory Study

Journal of the American Chemical Society ◽

10.1021/ja0385484 ◽

2004 ◽

Vol 126 (30) ◽

pp. 9439-9444 ◽

Cited By ~ 19

Author(s):

Nurbosyn U. Zhanpeisov ◽

Masakazu Anpo

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Single-Wall GaN Nanotubes: A Density Functional Theory Study of Ga-69 and N-14 Quadrupole Coupling Constants

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2009.1101 ◽

2009 ◽

Vol 6 (3) ◽

pp. 732-736 ◽

Cited By ~ 3

Author(s):

Ahmad Seif ◽

Asadollah Boshra

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupling Constants ◽

Density Functional Theory Study ◽

Functional Theory ◽

Quadrupole Coupling

Download Full-text

Density functional theory study on hydrogen bonding interaction of luteolin–(H2O)n

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.07.004 ◽

2009 ◽

Vol 911 (1-3) ◽

pp. 98-104 ◽

Cited By ~ 5

Author(s):

Lai-Cai Li ◽

Feng Hu ◽

Wan-Fei Cai ◽

An-Min Tian ◽

Ning-Bew Wong

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Hydrogen Bonding Interaction ◽

Functional Theory ◽

Bonding Interaction

Download Full-text

Influence of Carbon-Doping by Boron/Nitrogen Substitution in Boron Nitride Nanotube, a Density Functional Theory Study of Nuclear Quadrupole Resonance Parameters

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2013.2655 ◽

2013 ◽

Vol 10 (1) ◽

pp. 48-53 ◽

Cited By ~ 1

Author(s):

Jasleen Kaur ◽

Neetu Goel

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Carbon Doping ◽

Boron Nitride Nanotube ◽

Density Functional Theory Study ◽

Functional Theory ◽

Quadrupole Resonance ◽

Nuclear Quadrupole ◽

Nitrogen Substitution ◽

Boron Nitrogen

Download Full-text

Density Functional Theory Study of the Hydrogen Bonding Interaction of 1:1 Complexes of Formamide with Glycine

The Journal of Physical Chemistry A ◽

10.1021/jp0400263 ◽

2004 ◽

Vol 108 (30) ◽

pp. 6414-6420 ◽

Cited By ~ 14

Author(s):

Yun Shi ◽

Zheng-yu Zhou ◽

Hai-tao Zhang

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Hydrogen Bonding Interaction ◽

Functional Theory ◽

Bonding Interaction

Download Full-text

Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complex

Journal of Computational Chemistry ◽

10.1002/jcc.21297 ◽

2009 ◽

Vol 30 (16) ◽

pp. 2723-2727 ◽

Cited By ~ 56

Author(s):

Yufang Liu ◽

Junxia Ding ◽

Ruiqiong Liu ◽

Deheng Shi ◽

Jinfeng Sun

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Excited State ◽

Infrared Spectra ◽

Geometric Structure ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

Download Full-text

Density functional theory calculations of nuclear quadrupole coupling constants with calibrated 17O quadrupole moments

Molecular Physics ◽

10.1080/002689799163749 ◽

1999 ◽

Vol 97 (3) ◽

pp. 347-354

Author(s):

G. DE LUCA, N. RUSSO, A. M. KOSTER, P.

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Coupling Constants ◽

Quadrupole Moments ◽

Functional Theory ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

Download Full-text