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Volumn 2, Issue 18, 2012, Pages 7066-7073

Hindered rotation in a novel 1,2,4-triazinyl phenanthroline (t-phen) ligand leading to improved separation of Am 3+ and Eu 3+vis- à-vis 1,2,4-triazinyl bipyridine (t-bipy): A computational validation of the experimental results

(7) Bhattacharyya, A a Gadly, T a Mohapatra, P K a Ghosh, S K a Manna, D a Ghanty, T K a Manchanda, V K a

a BHABHA ATOMIC RESEARCH CENTRE (India)

Author keywords

[No Author keywords available]

Indexed keywords

BIPYRIDINES; COMPUTATIONAL VALIDATION; CONFORMATIONAL ENERGIES; DENSITY FUNCTIONALS; ENERGY DIFFERENCES; FRONTIER ORBITALS; HIGHEST OCCUPIED MOLECULAR ORBITAL; HINDERED ROTATIONS; LOWEST UNOCCUPIED MOLECULAR ORBITAL; NATURAL BOND ORDERS; NITROGEN-DONOR LIGANDS; ORBITALS; PHENANTHROLINES; THEORETICAL CALCULATIONS;

EUROPIUM; LIGANDS; QUANTUM CHEMISTRY; SEPARATION;

AMERICIUM;

EID: 84864492865 PISSN: None EISSN: 20462069 Source Type: Journal
DOI: 10.1039/c2ra00445c Document Type: Article

Times cited : (10)

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