Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryMineral Visual ExplorerAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral QuizTime Machine
Photo SearchPhoto GalleriesSearch by ColorPhoto Colour ExplorerNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Alcolea Palafox, M., Bhat, Daisy, Goyal, Yasha, Ahmad, Shabbir, Hubert Joe, I., Rastogi, V.K. (2015) FT-IR and FT-Raman spectra, MEP and HOMO–LUMO of 2,5-dichlorobenzonitrile: DFT study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 464-472 doi:10.1016/j.saa.2014.09.058

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleFT-IR and FT-Raman spectra, MEP and HOMO–LUMO of 2,5-dichlorobenzonitrile: DFT study
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsAlcolea Palafox, M.Author
Bhat, DaisyAuthor
Goyal, YashaAuthor
Ahmad, ShabbirAuthor
Hubert Joe, I.Author
Rastogi, V.K.Author
Year2015 (February)Volume136
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2014.09.058Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16396331Long-form Identifiermindat:1:5:16396331:4
GUID0
Full ReferenceAlcolea Palafox, M., Bhat, Daisy, Goyal, Yasha, Ahmad, Shabbir, Hubert Joe, I., Rastogi, V.K. (2015) FT-IR and FT-Raman spectra, MEP and HOMO–LUMO of 2,5-dichlorobenzonitrile: DFT study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 464-472 doi:10.1016/j.saa.2014.09.058
Plain TextAlcolea Palafox, M., Bhat, Daisy, Goyal, Yasha, Ahmad, Shabbir, Hubert Joe, I., Rastogi, V.K. (2015) FT-IR and FT-Raman spectra, MEP and HOMO–LUMO of 2,5-dichlorobenzonitrile: DFT study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 464-472 doi:10.1016/j.saa.2014.09.058
In(2015) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 136. Elsevier BV

See Also

These are possibly similar items as determined by title/reference text matching only.

Alcolea Palafox, M., Bena Jothy, V., Singhal, Surabhi, Hubert Joe, I., Kumar, Satendra, Rastogi, V.K. (2013) FT-IR, FT-Raman spectra and other molecular properties of 3,5-dichlorobenzonitrile: A DFT study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 116. 509-517 doi:10.1016/j.saa.2013.07.028
Kattan, D., Alcolea Palafox, M., Kumar, S., Manimaran, D., Joe, Hubert, Rastogi, V.K. (2014) FT-IR, FT-Raman spectra and other molecular properties of 2,4- dichlorobenzonitrile: A interpretation by a DFT study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 123. 89-97 doi:10.1016/j.saa.2013.12.052
Rastogi, V.K., Alcolea Palafox, M., Tomar, Rashmi, Singh, Upama (2013) 2-Amino-3,5-dichlorobenzonitrile: DFT calculations in the monomer and dimer forms, FT-IR and FT-Raman spectra, molecular geometry, atomic charges and thermodynamical parameters. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 110. 458-470 doi:10.1016/j.saa.2013.03.026
Alcolea Palafox, M., Rastogi, V.K., Kumar, Satendra, Joe, Hubert (2013) The biomolecule of 5-bromocytosine: FT-IR and FT-Raman spectra and DFT calculations. Identification of the tautomers in the isolated state and simulation the spectra in the solid state. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 111. 104-122 doi:10.1016/j.saa.2013.03.022
Cuellar, A., Alcolea Palafox, M., Rastogi, V.K., Kiefer, W., Schlücker, S., Rathor, S.K. (2014) FT-IR and FT-Raman spectra of 5-fluoroorotic acid with solid state simulation by DFT methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 132. 430-445 doi:10.1016/j.saa.2014.04.107
Alcolea Palafox, M., Rastogi, V.K., Singh, S.P. (2018) FT-IR and FT-Raman spectra of 5-chlorocytosine: Solid state simulation and tautomerism. Effect of the chlorine substitution in the Watson-Crick base pair 5-chlorodeoxycytidine-deoxyguanosine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 188. 418-435 doi:10.1016/j.saa.2017.07.018
Ortiz, S., Alvarez-Ros, M.C., Alcolea Palafox, M., Rastogi, V.K., Balachandran, V., Rathor, S.K. (2014) FT-IR and FT-Raman spectra of 6-chlorouracil: Molecular structure, tautomerism and solid state simulation. A comparison between 5-chlorouracil and 6-chlorouracil. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 130. 653-668 doi:10.1016/j.saa.2014.04.009
Ramalingam, S., Periandy, S., Karabacak, M., Karthikeyan, N. (2013) Spectroscopic (FT-IR/FT-Raman) and computational (HF/DFT) investigation and HOMO/LUMO/MEP analysis on 2-amino-4-chlorophenol. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 104. 337-351 doi:10.1016/j.saa.2012.11.107
Senthil Raj, P., Shoba, D., Ramalingam, S., Periandy, S. (2015) Spectroscopic (FT-IR/FT-Raman) and computational (HF/DFT) investigation and HOMO/LUMO/MEP analysis on 1,1-difluoro-2-vinyl-cyclopropane. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 147. 293-302 doi:10.1016/j.saa.2015.03.084
Suvitha, A., Periandy, S., Gayathri, P. (2015) NBO, HOMO–LUMO, UV, NLO, NMR and vibrational analysis of veratrole using FT-IR, FT-Raman, FT-NMR spectra and HF–DFT computational methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 138. 357-369 doi:10.1016/j.saa.2014.11.011
Senthil kumar, J., Jeyavijayan, S., Arivazhagan, M. (2015) Spectroscopic (FT-IR and FT-Raman) investigation, first order hyperpolarizability, NBO, HOMO–LUMO and MEP analysis of 6-nitrochromone by ab initio and density functional theory calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136. 771-781 doi:10.1016/j.saa.2014.09.094
 
and/or  
Mindat.org® is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization. Mindat® and mindat.org® are registered trademarks of the Hudson Institute of Mineralogy.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2026, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph and Ida Chau.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: June 8, 2026 00:26:43
Go to top of page