Vote for your favorite mineral in #MinCup25! - Silver vs. Baryte
Are you ready for beautiful utility as sparkling silver competes against hefty baryte?
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

Jenepha Mary, S.J., Pradhan, Sayantan, James, C. (2021) Molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - quantum chemical approach. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 251. 119388 doi:10.1016/j.saa.2020.119388

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleMolecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - quantum chemical approach
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsJenepha Mary, S.J.Author
Pradhan, SayantanAuthor
James, C.Author
Year2021 (April)Volume251
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2020.119388Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16403119Long-form Identifiermindat:1:5:16403119:7
GUID0
Full ReferenceJenepha Mary, S.J., Pradhan, Sayantan, James, C. (2021) Molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - quantum chemical approach. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 251. 119388 doi:10.1016/j.saa.2020.119388
Plain TextJenepha Mary, S.J., Pradhan, Sayantan, James, C. (2021) Molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - quantum chemical approach. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 251. 119388 doi:10.1016/j.saa.2020.119388
In(2021) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 251. Elsevier BV

See Also

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

Mary, S.J. Jenepha, Siddique, Mohd Usman Mohd, Pradhan, Sayantan, Jayaprakash, Venkatesan, James, C. (2021) Quantum chemical insight into molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-19 molecule 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide - dimer. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 244. 118825 doi:10.1016/j.saa.2020.118825
Sebastian, S., Sundaraganesan, N. (2010) The spectroscopic (FT-IR, FT-IR gas phase, FT-Raman and UV) and NBO analysis of 4-Hydroxypiperidine by density functional method. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 75 (3) 941-952 doi:10.1016/j.saa.2009.11.030
Almutairi, Maha S., Alanazi, Amer M., Al-Abdullah, Ebtehal S., El-Emam, Ali A., Pathak, Shilendra K., Srivastava, Ruchi, Prasad, Onkar, Sinha, Leena (2015) FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking study of 2-{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 140. 1-14 doi:10.1016/j.saa.2014.12.064
Sebastian, S., Sundaraganesan, N., Karthikeiyan, B., Srinivasan, V. (2011) Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (2) 590-600 doi:10.1016/j.saa.2010.11.028
Kavipriya, R., Kavitha, Helen P., Karthikeyan, B., Nataraj, A. (2015) Molecular structure, spectroscopic (FT-IR, FT-Raman), NBO analysis of N,N′-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 150. 476-487 doi:10.1016/j.saa.2015.05.052
Balachandran, V., Nataraj, A., Karthick, T. (2013) Molecular structure, spectroscopic (FT-IR, FT-Raman) studies and first-order molecular hyperpolarizabilities, HOMO–LUMO, NBO analysis of 2-hydroxy-p-toluic acid. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 104. 114-129 doi:10.1016/j.saa.2012.11.052
Benzon, K.B., Varghese, Hema Tresa, Panicker, C. Yohannan, Pradhan, Kiran, Tiwary, Bipransh Kumar, Nanda, Ashis Kumar, Alsenoy, C. Van (2015) Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 2-(4-hydroxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 146. 307-322 doi:10.1016/j.saa.2015.03.063
Krishnan, Akhil R., Saleem, H., Subashchandrabose, S., Sundaraganesan, N., Sebastain, S. (2011) Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by density functional method. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (2) 582-589 doi:10.1016/j.saa.2010.11.027
Swarnalatha, N., Gunasekaran, S., Muthu, S., Nagarajan, M. (2015) Molecular structure analysis and spectroscopic characterization of 9-methoxy-2H-furo[3,2-g]chromen-2-one with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 137. 721-729 doi:10.1016/j.saa.2014.08.125
Prabavathi, N., Nilufer, A., Krishnakumar, V. (2012) Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), NBO and HOMO–LUMO analysis of 2-quinoxaline carboxylic acid. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 92. 325-335 doi:10.1016/j.saa.2012.02.105
Krishnakumar, V., Seshadri, S. (2007) Scaled quantum chemical calculations and FT-IR, FT-Raman spectral analysis of 2-methyl piperazine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 68 (3) 833-838 doi:10.1016/j.saa.2006.12.067
 
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: September 5, 2025 09:28:48
Go to top of page