Electrostatic potential at nuclei as a reactivity index in hydrogen bond formation. Complexes of ammonia with C–H, N–H and O–H proton donor molecules

2003 ◽  
Vol 637 (1-3) ◽  
pp. 73-80 ◽  
Author(s):  
Valia Dimitrova ◽  
Sonia Ilieva ◽  
Boris Galabov
Keyword(s):  
Hydrogen Bond ◽  
Electrostatic Potential ◽  
Bond Formation ◽  
Proton Donor ◽  
Reactivity Index ◽  
Hydrogen Bond Formation

The Electrostatic Potential at Atomic Sites as a Reactivity Index in the Hydrogen Bond Formation

ChemInform ◽  
2003 ◽  
Vol 34 (47) ◽  
Author(s):  
B. Galabov ◽  
P. Bobadova-Parvanova ◽  
S. Ilieva ◽  
V. Dimitrova
Keyword(s):  
Hydrogen Bond ◽  
Electrostatic Potential ◽  
Bond Formation ◽  
Reactivity Index ◽  
Hydrogen Bond Formation

Theoretical analysis of the (HNO)2, (HNO···HNS), and (HNS)2 dimers — A case of red and blue shifts of N–H stretching frequency

2010 ◽  
Vol 88 (8) ◽  
pp. 849-857 ◽  
Author(s):  
Nguyen Tien Trung ◽  
Tran Thanh Hue ◽  
Minh Tho Nguyen
Keyword(s):  
Hydrogen Bond ◽  
Quantum Chemical ◽  
Bond Formation ◽  
Blue Shift ◽  
Proton Donor ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Hydrogen Bond Formation ◽  
Length Contraction ◽  
Moller Plesset

The hydrogen-bonded interactions in the simple (HNZ)2 dimers, with Z = O and S, were investigated using quantum chemical calculations with the second-order Møller–Plesset perturbation (MP2), coupled-cluster with single, double (CCSD), and triple excitations (CCSD(T)) methods in conjunction with the 6-311++G(2d,2p), aug-cc-pVDZ, and aug-cc-pVTZ basis sets. Six-membered cyclic structures were found to be stable complexes for the dimers (HNO)2, (HNS)2, and (HNO–HNS). The pair (HNS)2 has the largest complexation energy (–11 kJ/mol), and (HNO)2 the smallest one (–9 kJ/mol). A bond length contraction and a frequency blue shift of the N–H bond simultaneously occur upon hydrogen bond formation of the N–H···S type, which has rarely been observed before. The stronger the intramolecular hyperconjugation and the lower the polarization of the X–H bond involved as proton donor in the hydrogen bond, the more predominant is the formation of a blue-shifting hydrogen bond.

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.

scholarly journals Stability Analysis and Frontier Orbital Study of Different Glycol and Water Complex

2013 ◽  
Vol 2013 ◽  
pp. 1-16 ◽  
Author(s):  
Snehanshu Pal ◽  
T. K. Kundu
Keyword(s):  
Hydrogen Bond ◽  
Density Functional ◽  
Bond Formation ◽  
Proton Donor ◽  
Basis Set ◽  
Geometrical Parameters ◽  
Hydrogen Bond Interaction ◽  
Hydrogen Bond Formation ◽  
Water Complex ◽  
Hartree Fock

A detailed theoretical study of hydrogen-bond formation in different polyethylene glycol + water complex and dipropylene glycol + water have been performed by Hartree Fock (HF) method, second-order Møller-Plesset perturbation theory (MP2), and density functional theory (DFT) using 6-31++G(d,p) basis set. B3LYP DFT-D, WB97XD, M06, and M06-2X functionals have been used to describe highly dispersive hydrogen-bond formation appropriately. Geometrical parameters, interaction energies, deformation energies, deviation of potential energy curves of hydrogen bonded O–H from that of free O–H, frontier orbitals, and charge transfer have been studied to analyze stability and nature of hydrogen bond formation of various glycol and water complexes. It is found that WB97XD is best among all the applied DFT functionals to describe hydrogen bond interaction, and intermolecular hydrogen bonds have higher covalent character and accordingly higher strength when glycol acts as proton donor for glycol + 1 water complex system.

Effect of pressure on the hydrogen-bond formation between phenol as a proton donor and three ethers in N-hexane

Physica B+C ◽  
1986 ◽  
Vol 139-140 ◽  
pp. 732-735 ◽  
Author(s):  
S. Sawamura ◽  
M. Tsuchiya ◽  
Y. Taniguchi ◽  
K. Suzuki
Keyword(s):  
Hydrogen Bond ◽  
Bond Formation ◽  
Proton Donor ◽  
Hydrogen Bond Formation ◽  
Effect Of Pressure

Vapochromism induced by intermolecular electron transfer coupled with hydrogen-bond formation in zinc dithiolene complex

2020 ◽  
Vol 8 (42) ◽  
pp. 14939-14947
Author(s):  
So Yokomori ◽  
Shun Dekura ◽  
Tomoko Fujino ◽  
Mitsuaki Kawamura ◽  
Taisuke Ozaki ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Electron Transfer ◽  
Bond Formation ◽  
Intermolecular Electron Transfer ◽  
Hydrogen Bond Formation ◽  
Complex Crystal

A novel vapochromic mechanism by intermolecular electron transfer coupled with hydrogen-bond formation was realized in a zinc dithiolene complex crystal.

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