Density Functional Study of Hydrogen Bond Formation between Methanol and Organic Molecules Containing Cl, F, NH2, OH, and COOH Functional Groups

2011 ◽  
Vol 115 (48) ◽  
pp. 14054-14068 ◽  
Author(s):  
Stefan K. Kolev ◽  
Petko St. Petkov ◽  
Miroslav A. Rangelov ◽  
Georgi N. Vayssilov
Keyword(s):  
Hydrogen Bond ◽  
Functional Groups ◽  
Density Functional ◽  
Organic Molecules ◽  
Bond Formation ◽  
Functional Study ◽  
Hydrogen Bond Formation ◽  
Density Functional Study

Time-dependent density functional study of excimers and exciplexes of organic molecules

2008 ◽  
Vol 343 (2-3) ◽  
pp. 362-371 ◽  
Author(s):  
Robert Huenerbein ◽  
Stefan Grimme
Keyword(s):  
Density Functional ◽  
Organic Molecules ◽  
Time Dependent ◽  
Functional Study ◽  
Density Functional Study ◽  
Dependent Density

The interaction of hyaluronic acid and graphene tuned by functional groups: A density functional study

2019 ◽  
Vol 1165 ◽  
pp. 112559 ◽  
Author(s):  
Qun Wang ◽  
Wenqi She ◽  
Xiong Lu ◽  
Pengfei Li ◽  
Yuxi Sun ◽  
...  
Keyword(s):  
Hyaluronic Acid ◽  
Functional Groups ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

A Density Functional Study for Hydrogen Bond Energy by Employing Real Space Grids

2000 ◽  
Vol 29 (3) ◽  
pp. 222-223 ◽  
Author(s):  
Hideaki Takahashi ◽  
Takumi Hori ◽  
Tadafumi Wakabayashi ◽  
Tomoshige Nitta
Keyword(s):  
Hydrogen Bond ◽  
Bond Energy ◽  
Density Functional ◽  
Real Space ◽  
Functional Study ◽  
Hydrogen Bond Energy ◽  
Density Functional Study

scholarly journals Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex

2012 ◽  
Vol 2012 ◽  
pp. 1-12 ◽  
Author(s):  
Snehanshu Pal ◽  
T. K. Kundu
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Density Functional ◽  
Bond Formation ◽  
Proton Donor ◽  
Basis Set ◽  
Functional Theory ◽  
Hydrogen Bond Formation ◽  
Water Complex ◽  
Trimethylene Glycol

A detailed quantum chemical calculation based study of hydrogen bond formation in trimethylene glycol- (TMG-) water complex has been performed by Hatree-Fock (HF) method, second-order Møller-Plesset perturbation theory (MP2), density functional theory (DFT), and density functional theory with dispersion function (DFT-D) using 6-31++G(d,p) basis set. B3LYP DFT-D, WB97XD, M06, and M06-2X functionals are used to capture highly dispersive hydrogen bond formation. Geometrical parameters, interaction energy, deviation of potential energy curve of hydrogen-bonded O–H from that of free O–H, natural bond orbital (NBO), atom in molecule (AIM), charge transfer, and red shift are investigated. It is observed that hydrogen bond between TMG and water molecule is stronger in case of TMG acting as proton donor compared to that of water acting as proton donor, and dilute TMG solution would inhibit water cluster formation.

An experimental and density functional study of the Sb–C bond activation and organo-Rh bond formation from the spontaneous decay of [RhCl3(SbPh3)3]

Polyhedron ◽  
2009 ◽  
Vol 28 (17) ◽  
pp. 3675-3684 ◽  
Author(s):  
Gabriella Tamasi ◽  
Renzo Cini ◽  
Djamaladdin G. Musaev ◽  
Keiji Morokuma
Keyword(s):  
Density Functional ◽  
Bond Activation ◽  
Bond Formation ◽  
Spontaneous Decay ◽  
Functional Study ◽  
Density Functional Study

Periodic density functional study on adsorption properties of organic molecules on clean Al (111) surface

2000 ◽  
Vol 158 (1-2) ◽  
pp. 38-42 ◽  
Author(s):  
Hui Zhou ◽  
Hiroyuki Tamura ◽  
Seiichi Takami ◽  
Momoji Kubo ◽  
Rodion Belosloudov ◽  
...  
Keyword(s):  
Density Functional ◽  
Organic Molecules ◽  
Adsorption Properties ◽  
Functional Study ◽  
Density Functional Study
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