Study on molecular structure and vibrational spectra of 5,7-dimethoxycoumarin using DFT: A combined experimental and quantum chemical approach

2014 ◽  
Vol 117 (2) ◽  
pp. 240-249 ◽  
Author(s):  
E. Karakaş Sarıkaya ◽  
Ö. Dereli
Keyword(s):  
Molecular Structure ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Chemical Approach ◽  
Quantum Chemical Approach

Studies of molecular structure, hydrogen bonding and chemical activity of a nitrofurantoin-l-proline cocrystal: a combined spectroscopic and quantum chemical approach

RSC Advances ◽  
2016 ◽  
Vol 6 (78) ◽  
pp. 74135-74154 ◽  
Author(s):  
Jaya Pandey ◽  
Preeti Prajapati ◽  
Manishkumar R. Shimpi ◽  
Poonam Tandon ◽  
Sitaram P. Velaga ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Quantum Chemical ◽  
Chemical Activity ◽  
Chemical Approach ◽  
Quantum Chemical Approach

Nitrofurantoin (NTF) as an API and l-proline (LP) as a co-former being used as components to form a model of cocrystal NTF-LP to predict its crystal structure.

Fragment quantum chemical approach to geometry optimization and vibrational spectrum calculation of proteins

2016 ◽  
Vol 18 (3) ◽  
pp. 1864-1875 ◽  
Author(s):  
Jinfeng Liu ◽  
John Z. H. Zhang ◽  
Xiao He
Keyword(s):  
Vibrational Spectrum ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Geometry Optimization ◽  
Infrared And Raman Spectra ◽  
Chemical Approach ◽  
Spectrum Calculation ◽  
Quantum Chemical Approach ◽  
Molecular Fractionation

Geometry optimization and vibrational spectra (infrared and Raman spectra) calculations of proteins are carried out by a quantum chemical approach using the EE-GMFCC (electrostatically embedded generalized molecular fractionation with conjugate caps) method (J. Phys. Chem. A, 2013, 117, 7149).

Molecular structure and hydrogen bond interactions of a paracetamol–4,4′-bipyridine cocrystal studied using a vibrational spectroscopic and quantum chemical approach

CrystEngComm ◽  
2018 ◽  
Vol 20 (2) ◽  
pp. 213-222 ◽  
Author(s):  
Karnica Srivastava ◽  
Eram Khan ◽  
Manishkumar R. Shimpi ◽  
Poonam Tandon ◽  
Kirti Sinha ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bond ◽  
Quantum Chemical ◽  
Hydrogen Bond Interactions ◽  
Chemical Approach ◽  
Quantum Chemical Approach

Paracetamol–4,4′-bipyridine cocrystal studied using vibrational spectroscopic and quantum chemical approach.

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