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Fascinating chemistry of mutually compatible symmetrical/ asymmetrical and bulky heterocyclic β-diketones-modified zirconocene dichloride: DFT assisted optimized molecular structure of C33H32N2O4Zr containing two unequal Zr-Cp bonds

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Title Fascinating chemistry of mutually compatible symmetrical/ asymmetrical and bulky heterocyclic β-diketones-modified zirconocene dichloride: DFT assisted optimized molecular structure of C33H32N2O4Zr containing two unequal Zr-Cp bonds
 
Creator Sharma, Kanika
Soni, Komal
Saxena, Sanjiv
Jain, Asha
 
Subject Zirconocene complexes
β-Diketones
Unequal Zr-Cp bonds
Optimized energy
Optimized geometry
 
Description 375-382
Mutually compatible bulky heterocyclic β-diketones and symmetrical/ asymmetrical β-diketones- modified zirconocene
dichloride products of the general formula [Cp2ZrLL’] (where LH= RCOC:C(OH)N(C6H5)N:CCH3 and L’H= R’COCH2COR”,
R= -CH3 (L(1)H), R= -CH2CH3 (L(2)H), R= -C6H5 (L(3)H), R= p-ClC6H4- (L(4)H) and R’= R”= -CH3 (L’(1)H), R’= -CH3, R”=
-C6H5 (L’(2)H), R’= R”= -C6H5 (L’(3)H)) have been generated by the reactions of zirconocene dichloride with mutually
compatible bulky heterocyclic β-diketones and symmetrical/ asymmetrical β-diketones in the presence of triethylamine in
1:1:1:2 molar ratio in refluxing dry THF. On the basis of spectroscopic and mass studies, tentative structures of these
complexes have been suggested. Density functional theory (B3LYP) has been employed to study the optimized molecular
structure, optimized energy, stability, distortions of optimized geometry and energy gap of one representative zirconocene
complex to corroborate the structures of these complexes.
 
Date 2024-04-16T09:19:15Z
2024-04-16T09:19:15Z
2024-04
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/63777
https://doi.org/10.56042/ijc.v63i4.6974
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.63(04) [April 2024]