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Sitha, Sanyasi (2024) p-Phenylene bridge induced dual twisting and metameric impacts on molecular structure and dipole Moments: A computational study on pyridinium phenolate mesomeric betaines using linear response theory. Computational and Theoretical Chemistry, 1236. 114615 doi:10.1016/j.comptc.2024.114615

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Reference TypeJournal (article/letter/editorial)
Titlep-Phenylene bridge induced dual twisting and metameric impacts on molecular structure and dipole Moments: A computational study on pyridinium phenolate mesomeric betaines using linear response theory
JournalComputational and Theoretical Chemistry
AuthorsSitha, SanyasiAuthor
Year2024 (June)Volume1236
PublisherElsevier BV
DOIdoi:10.1016/j.comptc.2024.114615Search in ResearchGate
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Mindat Ref. ID17334476Long-form Identifiermindat:1:5:17334476:9
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Full ReferenceSitha, Sanyasi (2024) p-Phenylene bridge induced dual twisting and metameric impacts on molecular structure and dipole Moments: A computational study on pyridinium phenolate mesomeric betaines using linear response theory. Computational and Theoretical Chemistry, 1236. 114615 doi:10.1016/j.comptc.2024.114615
Plain TextSitha, Sanyasi (2024) p-Phenylene bridge induced dual twisting and metameric impacts on molecular structure and dipole Moments: A computational study on pyridinium phenolate mesomeric betaines using linear response theory. Computational and Theoretical Chemistry, 1236. 114615 doi:10.1016/j.comptc.2024.114615
In(2024) Computational and Theoretical Chemistry Vol. 1236. Elsevier BV

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Pant, Divya, Sitha, Sanyasi (2023) Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with N-methyl pyridinium and p-Dicyanomethanide phenylene. Computational and Theoretical Chemistry, 1229. 114308 doi:10.1016/j.comptc.2023.114308
Pant, Divya, Darla, Nagasuneetha, Sitha, Sanyasi (2022) Roles of various bridges on intramolecular charge Transfers, dipole moments and first hyperpolarizabilities of Donor-Bridge-Acceptor types of organic Chromophores: Theoretical assessment using Two-State model. Computational and Theoretical Chemistry, 1209. 113583pp. doi:10.1016/j.comptc.2021.113583
Sitha, Sanyasi (2024) Enhanced Hyperpolarizabilities Through p‐Phenylene Bridges: Computational Studies on Metamerism and Functional Molecular Properties of Pyridinium–Dicyanomethanide‐Based Zwitterions. Journal of Physical Organic Chemistry, 37 (12). doi:10.1002/poc.4657
Darla, Nagasuneetha, Pant, Divya, Sitha, Sanyasi (2021) A computational study on the formations of formamide analogues: Interesting chemistry by silicon analogues. Computational and Theoretical Chemistry, 1201. 113290pp. doi:10.1016/j.comptc.2021.113290
Pant, Divya, Darla, Nagasuneetha, Sitha, Sanyasi (2022) Theoretical assessment of the influences of aromatic bridges on molecular second order nonlinear optical responses of Donor-Bridge-Acceptor types of molecular organic chromophores. Computational and Theoretical Chemistry, 1207. 113522pp. doi:10.1016/j.comptc.2021.113522
Bhasi, Priya, Nhlabatsi, Zanele P., Sitha, Sanyasi (2016) Possible interstellar formation of phosphorus analogue of hydrazoic acid: A computational study on the reaction between HN and PN. Computational and Theoretical Chemistry, 1078. 129-137 doi:10.1016/j.comptc.2015.12.004
Sitha, Sanyasi, K, Bhanuprakash (2006) Role of aromatic π-bridge on electron transport property in a donor–bridge–acceptor system: A computational study on frontier molecular orbitals. Journal of Molecular Structure: THEOCHEM, 761. 31-38 doi:10.1016/j.theochem.2005.12.027
Sitha, Sanyasi (2021) Breaking the chiral mirror of alanine with dipole moment and oriented electric field: Violations of parity degeneracy and a possible answer to nature’s homochirality. Computational and Theoretical Chemistry, 1205. 113446pp. doi:10.1016/j.comptc.2021.113446
Sitha, Sanyasi (2024) Better performances of benzene‐based over thiophene‐based aromatic anionic donors: Computational studies on metameric conformational selectivity and hyperpolarizability of organic inner salts. Journal of Physical Organic Chemistry, 37 (4) doi:10.1002/poc.4598
Bhasi, Priya, Nhlabatsi, Zanele P., Sitha, Sanyasi (2017) Reactivity of phosphorus mononitride and interstellar formation of molecules containing phospazo linkage: A computational study on the reaction between HSi (X2Π) and PN (X1Σ+). Journal of Theoretical and Computational Chemistry, 16. 1750075pp. doi:10.1142/s0219633617500754
Gulvi, Nitin R., Badani, Purav M. (2024) Effect of substitution on thermal decomposition of formaldehyde: A theoretical study. Computational and Theoretical Chemistry, 1236. 114605 doi:10.1016/j.comptc.2024.114605
 
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