Journal
JOURNAL OF MOLECULAR MODELING
Volume 25, Issue 8, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-019-4100-x
Keywords
Superalkali; Superhalogen; NLO property; DFT; Manganocene
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Funding
- Department of Science and Technology INSPIRE, Government of India [IFA14-CH-151]
- DST SERB [SB/FT/CS-002/2014]
- Fondo Interno de la VRIIP-UNAP, para el desarrollo de proyectos internos [VRIIP0112-18]
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A new magnetic superalkali/superhalogen molecule based on the sandwich complex manganocene is reported. The hydrogen atoms of the cyclopentadienyl rings are periodically substituted with electron-donating and electron-withdrawing ligands (or both) to design substituted manganocene complexes. The substituted manganocene complexes exhibit the properties of superalkali and/or superhalogen depending on the nature of the substituents. The substituents, therefore, act as switches that can modify the properties of the parent manganocene moiety by keeping its magnetic nature intact. The substituted complexes also show marked nonlinear optical behavior.
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