Theoretical Study on Dihydrogen Bonds of NH3BH3 with Several Small Molecules

2009 ◽  
Vol 22 (1) ◽  
pp. 57-62 ◽  
Author(s):  
An-yong Li ◽  
Li-fang Xu ◽  
Zhou Ling
Keyword(s):  
Small Molecules ◽  
Theoretical Study ◽  
Dihydrogen Bonds

A Theoretical Study of the Binding of Small Molecules to a Polymerizing Protein System. A Model for Allosteric Effects*

Biochemistry ◽  
1967 ◽  
Vol 6 (8) ◽  
pp. 2449-2456 ◽  
Author(s):  
L. W. Nichol ◽  
W. J. H. Jackson ◽  
D. J. Winzor
Keyword(s):  
Small Molecules ◽  
Theoretical Study ◽  
Protein System ◽  
System A

A theoretical study of the heats of formation of some small molecules using non-empirical wavefunctions

1972 ◽  
Vol 23 (4) ◽  
pp. 369-377 ◽  
Author(s):  
A. C. Hopkinson ◽  
K. Yates ◽  
I. G. Csizmadia
Keyword(s):  
Small Molecules ◽  
Theoretical Study ◽  
Heats Of Formation

Activation of small molecules by cyclic alkyl amino silylenes (CAASis) and germylenes (CAAGes): a theoretical study

2020 ◽  
Vol 49 (39) ◽  
pp. 13760-13772
Author(s):  
Bijoy Ghosh ◽  
Priyam Bharadwaz ◽  
Nibedita Sarkar ◽  
Ashwini K. Phukan
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Density functional theory calculations predict that skeletally substituted cyclic alkyl amino silylenes (CAASis) and germylenes (CAAGes) could be considered potential candidates for the activation of small molecules.

Theoretical study of magnetic susceptibilities of small molecules by SCF-LCAO-MO-MINDO/3 method

1980 ◽  
Vol 58 (8) ◽  
pp. 767-771
Author(s):  
Prabhat K. K. Pandey ◽  
P. Chandra
Keyword(s):  
Magnetic Susceptibility ◽  
Small Molecules ◽  
Theoretical Study ◽  
Gauge Invariant ◽  
Magnetic Susceptibilities ◽  
Atomic Orbitals ◽  
Paramagnetic Contribution ◽  
Indo Calculations ◽  
Diamagnetic Contribution ◽  
Lcao Mo

Magnetic susceptibilities of small hydrocarbons and water are calculated by employing gauge-invariant atomic orbitals within MINDO/3 approximation. A comparison with available INDO calculations indicates that MINDO/3 gives reasonable values for diamagnetic contribution, but in general overestimates the paramagnetic contribution to magnetic susceptibility.

Analysis and Prediction of Damping Properties of Multi-Layered Organic Hybrid Materials Consisting of Polarized Polymers and Small Molecules

2012 ◽  
Vol 535-537 ◽  
pp. 1197-1200
Author(s):  
Xin Bo Ding ◽  
Tao Liu ◽  
Yan Hui Zhang ◽  
Jian Han
Keyword(s):  
Temperature Dependence ◽  
Small Molecules ◽  
Hybrid Materials ◽  
Theoretical Study ◽  
Correspondence Principle ◽  
Damping Properties ◽  
Transition Range ◽  
New Approach ◽  
Organic Hybrid ◽  
Damping Materials

A theoretical study on damping properties of multi-layered hybrid materials was presented with the aim to obtain good damping materials with a broad and high damping range. The value of the multi-layered organic hybrid materials consisting of polarized polymers and small molecules was evaluated via the correspondence principle. Similarly, the damping properties of the multi-layered organic hybrid materials were predicted according to our previous work. With increasing the number of the layers of multi-layered hybrids, the temperature dependence of could be improved and it was almost rectangular transition range with values for the area under the linear curve. Therefore, it could be considered to be a new approach to improve the temperature dependence of the damping materials and obtain good damping materials with a broad and high damping range.

The covalence and infrared spectra of cationic hydrogen bonds and dihydrogen bonds

2014 ◽  
Vol 13 (07) ◽  
pp. 1450060 ◽  
Author(s):  
Boaz G. Oliveira
Keyword(s):  
Hydrogen Bonds ◽  
Bond Length ◽  
Infrared Spectra ◽  
Theoretical Study ◽  
Interaction Strength ◽  
Covalent Character ◽  
Frequency Shifts ◽  
Dihydrogen Bonds ◽  
Length Reduction ◽  
Ethyl Cation

A theoretical study of hydrogen bonds and dihydrogen bonds formed by ethyl cation, hydrocarbons and magnesium hydride is presented with calculations performed at the BHandHLYP/6-31G(d,p) level of theory. The structural results and IR analyses demonstrated great insights, mainly the strengthening and weakness of the CC bond of the ethyl cation and π or pseudo-π bonds, respectively. The interaction strength was measured through the supermolecule as well as by means of additional approaches. The QTAIM calculations were applied to characterize not only the intermolecular interactions but specifically the covalent character in the H + ⋯ π, H + ⋯ pseudo-π and H + ⋯ H contacts. The NBO calculations were useful to interpret the polarization on the CC bond and whether this effect is related with the bond length reduction as well as increase of charge density and frequency shifts.

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