Electronic structure investigations of 4-aminophthal hydrazide by UV–visible, NMR spectral studies and HOMO–LUMO analysis by ab initio and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.03.012 ◽

2015 ◽

Vol 147 ◽

pp. 124-138 ◽

Author(s):

K. Sambathkumar ◽

S. Jeyavijayan ◽

M. Arivazhagan

Keyword(s):

Electronic Structure ◽

Dft Calculations ◽

Ab Initio ◽

Spectral Studies ◽

Structure Investigations ◽

Homo Lumo ◽

Ab Initio And Dft

Download Full-text

Synthesis, electronic structure investigation of 3-pentyl-2,6-di(furan-2-yl)piperidin-4-one by FT-IR, FT-Raman and UV–Visible spectral studies and ab initio/DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.024 ◽

2015 ◽

Vol 151 ◽

pp. 773-784 ◽

Author(s):

M. Arockia doss ◽

S. Savithiri ◽

G. Rajarajan ◽

V. Thanikachalam ◽

C. Anbuselvan

Keyword(s):

Electronic Structure ◽

Dft Calculations ◽

Ab Initio ◽

Spectral Studies ◽

Structure Investigation ◽

Ft Ir ◽

Ft Raman ◽

Download Full-text

Electronic structure investigations of 4-methyl-3-penten-2-one by UV–Visible and NMR spectral studies and natural bond orbital analysis by DFT calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2012.04.076 ◽

2012 ◽

Vol 1022 ◽

pp. 37-48 ◽

Author(s):

V. Arjunan ◽

A. Jayaprakash ◽

R. Santhanam ◽

S. Thillai Govindaraja ◽

S. Mohan

Keyword(s):

Electronic Structure ◽

Dft Calculations ◽

Natural Bond Orbital ◽

Natural Bond Orbital Analysis ◽

Spectral Studies ◽

Structure Investigations ◽

Orbital Analysis

Download Full-text

Ab-initio and DFT calculations on molecular structure, NBO, HOMO–LUMO study and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.09.077 ◽

2015 ◽

Vol 136 ◽

pp. 635-643 ◽

Author(s):

Mariana Rocha ◽

Alejandro Di Santo ◽

Juan Marcelo Arias ◽

Diego M. Gil ◽

Aída Ben Altabef

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Ab Initio ◽

Vibrational Analysis ◽

Homo Lumo ◽

Ab Initio And Dft

Download Full-text

Determination of Tannin in Coffee Pulp Using Experimental and Theoritical Approches

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.751.683 ◽

2017 ◽

Vol 751 ◽

pp. 683-688

Author(s):

Waleepan Rakitikul

Keyword(s):

Electronic Structure ◽

Dft Calculations ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Visible Spectroscopy ◽

Coffee Pulp ◽

Soil Nutrition ◽

Currently, Doi Chaang village is the biggest area producing coffee in Thailand. Throughout seed to cup the pulp must be removed from coffee cherry after harvesting and left as waste. Tannin is one of various composition in coffee pulp which is affected by soil nutrition and pH. In this study, we have characterized the amount of tanin in coffee pulp using UV-Visible spectroscopy and electronic structure calculation. The results showed that coffee pulp consist of 5.68% tannin . It was determined to condense tannin form. Moreover, the pH of soil after treated with modified coffee pulp with water, Ca(OH)2, Na2S2O5, 2% Ca(OH)2, and 2% Na2S2O5 is higher than that with non-modified case. Likewise, DFT calculations predicted the structure of tannin with smaller HOMO-LUMO gap in the condense tannin.

Download Full-text

pKa of Organoselenium Compounds: Ab Initio and DFT Calculations

10.3390/ecsoc-11-01342 ◽

2007 ◽

Author(s):

Sajjad Karamat ◽

Juraj Kona ◽

Walter Fabian

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Organoselenium Compounds ◽

Ab Initio And Dft

Download Full-text

Ab initio and DFT calculations for the structure and vibrational spectra of cyclopentene and its isotopomers

Journal of Molecular Structure ◽

10.1016/j.molstruc.2006.06.030 ◽

2007 ◽

Vol 830 (1-3) ◽

pp. 46-57 ◽

Author(s):

Abdulaziz A. Al-Saadi ◽

Jaan Laane

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Vibrational Spectra ◽

Ab Initio And Dft

Download Full-text

The molecular structure of using gas-phase electron diffraction and ab initio and DFT calculations

Journal of Organometallic Chemistry ◽

10.1016/j.jorganchem.2006.11.025 ◽

2007 ◽

Vol 692 (5) ◽

pp. 1161-1167 ◽

Author(s):

Derek A. Wann ◽

Sarah L. Hinchley ◽

Heather E. Robertson ◽

Matthew D. Francis ◽

John F. Nixon ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Dft Calculations ◽

Ab Initio ◽

Gas Phase ◽

Gas Phase Electron Diffraction ◽

Ab Initio And Dft

Download Full-text

Heats of formation of cyano derivatives from ab initio and DFT calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2010.05.027 ◽

2010 ◽

Vol 955 (1-3) ◽

pp. 42-46 ◽

Author(s):

Yubo Li ◽

Wenfeng Zhou ◽

Jiaheng Zhang ◽

Runhua Lu ◽

Haixiang Gao ◽

...

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Heats Of Formation ◽

Ab Initio And Dft

Download Full-text

Electronic Structure for C4'-Substituted Stavudine: ab initio and DFT Investigation

Asian Journal of Chemistry ◽

10.14233/ajchem.2013.15347 ◽

2013 ◽

Vol 25 (17) ◽

pp. 9789-9794 ◽

Author(s):

Karrar A.S. Alameed ◽

Falah Shareef

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Ab Initio And Dft

Download Full-text

Comparison of ab Initio and DFT Electronic Structure Methods for Peptides Containing an Aromatic Ring: Effect of Dispersion and BSSE

The Journal of Physical Chemistry A ◽

10.1021/jp076496p ◽

2007 ◽

Vol 111 (50) ◽

pp. 13272-13277 ◽

Author(s):

Ashley E. Shields ◽

Tanja van Mourik

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Aromatic Ring ◽

Electronic Structure Methods ◽

Ab Initio And Dft ◽

Download Full-text