Computational Probe on Hydrogen Bonding Interaction of Some Aliphatic Alcohol and Water | Chapter 7 | Recent Developments in Chemistry and Biochemistry Research Vol. 5

 

Hydrogen bonding interactions in low molecular weight alcohols or lower alcohol (viz. methanol and ethanol) with water molecules are quite common. But, due to the presence of bulky groups in higher alcohol (viz. propanol, butanol and pentanol etc.) and their isomers, the hydrogen bonding interactions between alcohol and water molecules is significantly different. In alcohol-water heterodimer complexes, water plays an important role in the stability of such a system, alcohol will be interacting with water molecules either as proton donor or proton acceptor mode. The aim of this study is to understand the Hydrogen Bonding Interaction and Structural Change in Some Aliphatic Alcohol-Water Complexes. We have studied the hydrogen bonding interactions between some aliphatic alcohol-water complexes by computational methods. All the models were constructed by using GaussView 5.0. The interaction energy (IE) and natural bond orbital (NBO) calculations for some common aliphatic alcohol-water complexes (e.g. methanol, ethanol, propanol, butanol and pentanol) and their isomers are computed by using the MP4 method. All alcohol-water complexes can form hydrogen bonds either through proton accepting or proton donor mode of interaction. Calculation of the interaction energy of such complexes reveals that the proton acceptor (RHO---H2O) hydrogen bonding mode is always more favorable than that of the proton donor (ROH---H2O) mode of interaction.

Author(s) Details

Mrinal J. Bezbaruah
Department of Applied Sciences, Gauhati University, Guwahati-781014, India.

Bipul Bezbaruah
Department of Applied Sciences, Gauhati University, Guwahati-781014, India.

 

Please see the book here:- https://doi.org/10.9734/bpi/rdcbr/v5/12598F

Crystal Structure, DFT, Hirshfeld Surface Analysis, and Energy Frameworks Study of 8-hydroxy1,2,3,5,6,7-hexahydropyrido [3,2,1-ij]quinoline-9- Carbaldehyde| Chapter 4 | Recent Progress in Chemical Science Research Vol. 6

 In the title compound, C13H15NO2, the melded non-aromatic rings of the julolidine subdivision incorporate envelope conformations. In order to conceive a S(6) ring motif, the hydroxy group enacts an intramolecular hydrogen connection with the aldehyde O mite. Weak intermolecular C—H O hydrogen bonds help to stabilize the clear structure. The molecular form of a solid-state compound is got experimentally and compared to optimum density working theory (DFT) forms at the B3LYP/6-311 G(d,p) level. The different intermolecular interactions and the transparent packing substance of the compound have been determined by Hirshfeld surface reasoning. To study the stability of the fragment and recognize the dominant strength type, energy foundations were constructed, using miscellaneous intermolecular interaction strengthes.

Author(s) Details:

Asif Jamal,
PG Department of Chemistry, Langat Singh College, B.R.A. Bihar University, Muzaffarpur, Bihar, India.

Md. Serajul Haque Faizi,
PG Department of Chemistry, Langat Singh College, B.R.A. Bihar University, Muzaffarpur, Bihar, India.

Please see the link here: https://stm.bookpi.org/RPCSR-V6/article/view/9251