scholarly journals The importance of second shell effects in the simulation of hydrated Sr2+ hydroxide complexes

2015 ◽  
Vol 44 (25) ◽  
pp. 11572-11581 ◽  
Author(s):  
Eszter Makkos ◽  
Andrew Kerridge ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Quantum Chemical ◽  
Chemical Investigation ◽  
Water Molecules ◽  
Quantum Chemical Investigation ◽  
Shell Effects ◽  
Aqueous Solvation

Quantum chemical investigation of the aqueous solvation of strontium hydroxides reveals that the inclusion of an explicit second shell of water molecules is essential to accurately model such systems.

Quantum chemical investigation of spectroscopic studies and hydrogen bonding interactions between water and methoxybenzeylidene-based humidity sensor

2015 ◽  
Vol 14 (04) ◽  
pp. 1550029 ◽  
Author(s):  
Shabbir Muhammad ◽  
Ahmad Irfan ◽  
Abdullah G. Al-Sehemi ◽  
M. S. Al-Assiri ◽  
Abul Kalam ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Chemical ◽  
Humidity Sensor ◽  
Structural Parameters ◽  
Binding Energies ◽  
Chemical Investigation ◽  
Basis Set ◽  
Water Molecules ◽  
Quantum Chemical Investigation ◽  
Hydrogen Bonding Interactions

A quantum chemical investigation has been performed to spotlight the structure–property relationship among methoxybenzeylidene-based humidity sensor and water molecules. The chemical interactions among (E)-2-(4-(2-(3,4-dimethoxybenzeylidene)hydrazinyl)phenyl) ethane-1,1,2-tricarbonitrile (DMBHPET) sensor and water molecules have been studied using density functional theory (DFT) methods. The molecular structural parameters, binding energies and Infrared (IR) spectroscopic analyses have been performed to assess the nature of intermolecular interactions. Three different positions have been identified for possible attachments of H 2 O molecules through hydrogen bonding interactions. These positions include NH (complex 1a), p- OCH 3 (complex 1b) and N=N (complex 1c) group in sensor molecule (1) for the chemical adsorption of water molecules. While, the complex 1abc includes all three sites with simultaneously three H 2 O molecules attached to it through hydrogen bonding. The binding energies calculated for complex 1a( NH … H 2 O ), complex 1b( CH 3 O … H 2 O ), complex 1c( N=N … H 2 O ) and complex 1abc are -30.97, -18.41, -13.80 and -65.36 kcal/mol, respectively. The counterpoise (CP) scheme has been used to correct the basis set superposition error (BSSE) in calculation of binding energies of sensor and H 2 O complexes. The higher binding energy of -65.36 kcal/mol for complex 1abc represents that the present methoxybenzeylidene-based sensor has significant potential through hydrogen bonding formation for sensing humidity as indicated in our previous experimental investigation. The evidence of hydrogen bonding interactions between sensor 1 and H 2 O molecules has been traced through structural parameters, red shift in IR spectra as well as molecular electrostatic maps. Thus the present investigation highlights the first computational framework for a molecular level structure-binding activity of a methoxybenzeylidene-based sensor and water molecules.

Photo-redox coupled Co-pincer complexes for efficient decarbonylation of aryl carbonyls: A quantum chemical investigation

2021 ◽  
Vol 507 ◽  
pp. 111553
Author(s):  
Animesh Chowdhury ◽  
Santu Biswas ◽  
Sourav Ghoshal ◽  
Anup Pramanik ◽  
Pranab Sarkar
Keyword(s):  
Quantum Chemical ◽  
Chemical Investigation ◽  
Pincer Complexes ◽  
Quantum Chemical Investigation
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