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Volumn 27, Issue 21, 2008, Pages 5464-5473

Tunable spin-crossover behavior in polymethylated bis(indenyl)chromium(II) complexes: The significance of benzo-ring substitution

Author keywords

[No Author keywords available]

Indexed keywords

BULKY SUBSTITUENTS; CR COMPLEXES; CROSSOVER BEHAVIORS; INDENYL; INDENYL COMPLEXES; INDENYL LIGANDS; METHYL GROUPS; PACKING FORCES; RELATIVE ORIENTATIONS; RING SUBSTITUTIONS; SOLID STATES; SPIN GROUND STATES; SPIN STATES; STAGGERED CONFIGURATIONS; UNIT CELLS; WIDE TEMPERATURE RANGES;

EID: 56049086852     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om800473z     Document Type: Article
Times cited : (24)

References (50)
  • 40
    • 56049128275 scopus 로고    scopus 로고
    • SHELXTL, version 6.1; Bruker Analytical X-Ray Systems, Madison, WI, 2000
    • SHELXTL, version 6.1; Bruker Analytical X-Ray Systems, Madison, WI, 2000.
  • 42
    • 56049102001 scopus 로고    scopus 로고
    • Spek, A. L. PLATON: A Multipurpose Crystallographic Tool; Utrecht University, Utrecht, The Netherlands, 2002.
    • (a) Spek, A. L. PLATON: A Multipurpose Crystallographic Tool; Utrecht University, Utrecht, The Netherlands, 2002.
  • 48
    • 56049121348 scopus 로고    scopus 로고
    • This conclusion is relatively insensitive to the level of theory employed. With the B3LYP functional and the larger aug-cc-pVTZ basis set, for example, the energy of the π3 orbital of the [Inc 2Me-4.7] anion is raised by 0.33 eV relative to the unsubstituted anion; the energy of π4 is lowered by 0.02 eV
    • 4 is lowered by 0.02 eV.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.