Watch the Dallas Symposium LIVE, and fundraiser auction
Ticket proceeds support mindat.org! - click here...
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 ChemistryAdvanced 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 Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Mishra, Soni, Tandon, Poonam, Ayala, A.P. (2012) Study on the structure and vibrational spectra of efavirenz conformers using DFT: Comparison to experimental data. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 88. 116-123 doi:10.1016/j.saa.2011.12.010

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleStudy on the structure and vibrational spectra of efavirenz conformers using DFT: Comparison to experimental data
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsMishra, SoniAuthor
Tandon, PoonamAuthor
Ayala, A.P.Author
Year2012 (March)Volume88
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2011.12.010Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16392486Long-form Identifiermindat:1:5:16392486:5
GUID0
Full ReferenceMishra, Soni, Tandon, Poonam, Ayala, A.P. (2012) Study on the structure and vibrational spectra of efavirenz conformers using DFT: Comparison to experimental data. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 88. 116-123 doi:10.1016/j.saa.2011.12.010
Plain TextMishra, Soni, Tandon, Poonam, Ayala, A.P. (2012) Study on the structure and vibrational spectra of efavirenz conformers using DFT: Comparison to experimental data. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 88. 116-123 doi:10.1016/j.saa.2011.12.010
In(2012) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 88. Elsevier BV

See Also

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

Mishra, Soni, Chaturvedi, Deepika, Srivastava, Anubha, Tandon, Poonam, Ayala, A.P., Siesler, H.W. (2010) Quantum chemical and experimental studies on the structure and vibrational spectra of efavirenz. Vibrational Spectroscopy, 53 (1) 112-116 doi:10.1016/j.vibspec.2010.03.007
Thul, Pallavi, Gupta, V.P., Mishra, Soni, Tandon, Poonam (2011) Structure and vibrational spectra of some 8-oxa[5]helicenes. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (3) 1090-1096 doi:10.1016/j.saa.2010.12.057
Srivastava, Anubha, Joshi, B.D., Tandon, Poonam, Ayala, A.P., Bansal, A.K., Grillo, Damián (2013) Study of polymorphism in imatinib mesylate: A quantum chemical approach using electronic and vibrational spectra. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 103. 325-332 doi:10.1016/j.saa.2012.10.066
Mishra, Rashmi, Joshi, Bhawani Datt, Srivastava, Anubha, Tandon, Poonam, Jain, Sudha (2014) Quantum chemical and experimental studies on the structure and vibrational spectra of an alkaloid–Corlumine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 118. 470-480 doi:10.1016/j.saa.2013.09.015
Srivastava, Anubha, Mishra, Rashmi, Tandon, Poonam, Bansal, A.K. (2013) FT-Raman, FT-IR, UV spectroscopic, NBO and DFT quantum chemical study on the molecular structure, vibrational and electronic transitions of clopidogrel hydrogen sulfate form 1: A comparison to form 2. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 104. 409-418 doi:10.1016/j.saa.2012.11.093
Joshi, Bhawani Datt, Srivastava, Anubha, Honorato, Sara Braga, Tandon, Poonam, Pessoa, OtĂ­lia DeusdĂŞnia Loiola, Fechine, Pierre BasĂ­lio Almeida, Ayala, Alejandro Pedro (2013) Study of molecular structure, vibrational, electronic and NMR spectra of oncocalyxone A using DFT and quantum chemical calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 113. 367-377 doi:10.1016/j.saa.2013.05.018
Joshi, Bhawani Datt, Srivastava, Anubha, Tandon, Poonam, Jain, Sudha, Ayala, A.P. (2018) A combined experimental (IR, Raman and UV–Vis) and quantum chemical study of canadine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 191. 249-258 doi:10.1016/j.saa.2017.10.008
Mishra, Soni, Tandon, Poonam, Eravuchira, Pinkie J., El-Abassy, Rasha M., Materny, Arnulf (2013) Vibrational spectroscopy and density functional theory analysis of 3-O-caffeoylquinic acid. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 104. 358-367 doi:10.1016/j.saa.2012.11.082
Agarwal, Parag, Bee, Saba, Gupta, Archana, Tandon, Poonam, Rastogi, V.K., Mishra, Soni, Rawat, Poonam (2014) Quantum chemical study on influence of intermolecular hydrogen bonding on the geometry, the atomic charges and the vibrational dynamics of 2,6-dichlorobenzonitrile. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 121. 464-482 doi:10.1016/j.saa.2013.10.104
Mishra, Rashmi, Srivastava, Anubha, Sharma, Anamika, Tandon, Poonam, Baraldi, Cecilia, Gamberini, Maria Christina (2013) Structural, electronic, thermodynamical and charge transfer properties of Chloramphenicol Palmitate using vibrational spectroscopy and DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 101. 335-342 doi:10.1016/j.saa.2012.09.092
Carteret, C., Labrosse, A., Assfeld, X. (2007) An ab initio and DFT study of structure and vibrational spectra of disiloxane H3SiOSiH3 conformers. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 67 (5) 1421-1429 doi:10.1016/j.saa.2006.10.041
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, 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.
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: August 21, 2025 03:33:53
Go to top of page