Prediction ofl-Methionine VCD Spectra in the Gas Phase and Water Solution

2013 ◽  
Vol 117 (46) ◽  
pp. 14202-14214 ◽  
Author(s):  
Joanna E. Rode ◽  
Jan Cz. Dobrowolski ◽  
Joanna Sadlej
Keyword(s):  
Gas Phase ◽  
Water Solution

Exploring chemistry features of favipiravir in octanol/water solutions

2021 ◽  
pp. 1-12
Author(s):  
Halimeh Rajabzadeh ◽  
Ayla Sharafat ◽  
Maryam Abbasi ◽  
Maryam Eslami Gharaati ◽  
Iraj Alipourfard
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Partition Coefficients ◽  
Density Functional ◽  
Water Solution ◽  
Peptide Group ◽  
Functional Theory ◽  
Water Solutions ◽  
Group Rotations ◽  
Heterocyclic Structure

Favipiravir (Fav) has become a well-known drug for medication of patients by appearance of COVID-19. Heterocyclic structure and connected peptide group could make changes for Fav yielding different features from those required features. Therefore, it is indeed a challenging task to prepare a Fav compound with specific features of desired function. In this work, existence of eight Fav structures by tautomeric formations and peptide group rotations were obtained using density functional theory (DFT) optimization calculations. Gas phase, octanol solution, and water solution were employed to show impact of solution on features of Fav besides obtaining partition coefficients (LogP) for Fav compounds. Significant impacts of solutions were seen on features of Fav with the obtained LogP order: Fav-7 >  Fav-8 >  Fav-4 >  Fav-3 >  Fav-2 >  Fav-5 >  Fav-1 >  Fav-6. As a consequence, internal changes yielded significant impacts on features of Fav affirming its carful medication of COVID-19 patients.

scholarly journals Spectral properties of coumarin derivatives in various environments

2013 ◽  
Vol 11 (4) ◽  
pp. 492-501 ◽  
Author(s):  
Alzbeta Holubekova ◽  
Pavel Mach ◽  
Jan Urban
Keyword(s):  
Gas Phase ◽  
Absorption Spectra ◽  
Spectral Properties ◽  
Density Functional ◽  
Water Solution ◽  
Blue Shift ◽  
Coumarin Derivatives ◽  
Complex Environments ◽  
Td Dft ◽  
Solvent Environment

AbstractThe structural and spectral properties of coumarin derivatives in complex environments were investigated within the time-dependent density functional theory (TD DFT). Absorption spectra calculations were obtained at TD PBE0/6-31+G(d,p) level of theory for coumarin47 in the gas-phase and in various polar and non-polar organic solvents. The geometries of coumarins 6, 30, 47 and 522 in the gas phase and in inclusion complexes with the β-cyclodextrin (βCD) were determined by PM3 and DFT (HCTH/6-31G) calculations. Encapsulation of coumarin in βCD and associated changes in electronic structure produced either a red or blue shift in the absorption spectra of coumarins. A proposed cavity model for βCD-coumarin complex in water solution allowed identification of various contributions to the overall shift in the absorption spectra of coumarin upon complex formation in a solvent environment

Theoretical Study on the Properties of Cationic, Amidoamine Oxide and Betaine Viscoelastic Diverting Surfactants in Gas Phase and Water Solution

2009 ◽  
Author(s):  
Abdullah S. Sultan ◽  
Perla B. Balbuena ◽  
Alfred Daniel Hill ◽  
Hisham A. Nasr-El-Din
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Water Solution

Ab initio study of tautomerism and hydrogen bonding of β-carbonylamine in the gas phase and in water solution

2000 ◽  
Vol 104 (3-4) ◽  
pp. 226-234 ◽  
Author(s):  
Giuseppe Buemi ◽  
Felice Zuccarello ◽  
Ponnambalam Venuvanalingam ◽  
Marimuthu Ramalingam
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Gas Phase ◽  
Water Solution ◽  
Ab Initio Study

Theoretical Study on the Properties of Linear and Cyclic Amides in Gas Phase and Water Solution

2006 ◽  
Vol 110 (29) ◽  
pp. 9183-9193 ◽  
Author(s):  
S. Aparicio-Martínez ◽  
K. R. Hall ◽  
P. B. Balbuena
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Water Solution

scholarly journals Conformational complexity of morphine and morphinum in the gas phase and in water. A DFT and MP2 study

RSC Advances ◽  
2014 ◽  
Vol 4 (47) ◽  
pp. 24729-24735
Author(s):  
Harald Møllendal ◽  
David Balcells ◽  
Odile Eisenstein ◽  
Linda Syversen ◽  
Michal Rachel Suissa
Keyword(s):  
Gas Phase ◽  
Water Solution ◽  
Quantum Calculations ◽  
Conformational Properties

The structural and conformational properties of morphine and protonated morphine (morphinum) in the gas phase and in water solution have been explored with quantum calculations.

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