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Volumn 46, Issue 16, 2007, Pages 2911-2914

Remarkable dinitrogen activation and cleavage by the Gd dimer: From dinitrogen complexes to ring and cage nitrides

Author keywords

Dinitrogen activation; Lanthanides; Matrix isolation; Nitrides; Reaction mechanisms

Indexed keywords

ARGON; COMPLEXATION; MOLECULAR DYNAMICS; NITROGEN; RARE EARTH ELEMENTS; REACTION KINETICS;

EID: 34250861229     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200605218     Document Type: Article
Times cited : (65)

References (42)
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    • (2006) Chem. Int. Ed , vol.45 , pp. 6264
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    • 33746368819 scopus 로고    scopus 로고
    • Angew. Chem. Int. Ed. 2006, 45, 2799;
    • (2006) Chem. Int. Ed , vol.45 , pp. 2799
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    • 33645898818 scopus 로고    scopus 로고
    • The DFT calculations were performed using the PW91 generalized-gradient functional (J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244) and TZ2P Slater basis, with frozen-core approximation to Gd(4d) and N(1s).
    • The DFT calculations were performed using the PW91 generalized-gradient functional (J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244) and TZ2P Slater basis, with frozen-core approximation to Gd(4d) and N(1s).
  • 25
    • 0037880444 scopus 로고    scopus 로고
    • Scalar relativistic effects were included through the zero-order regular approximation (E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1993, 99, 4597). The transition states were located by using the climbing-image nudged elastic band approach and were verified through intrinsic-reaction-coordinate calculations. All these calculations were performed by using ADF 2005.01 (http:// www.scm.com).
    • Scalar relativistic effects were included through the zero-order regular approximation (E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1993, 99, 4597). The transition states were located by using the climbing-image nudged elastic band approach and were verified through intrinsic-reaction-coordinate calculations. All these calculations were performed by using ADF 2005.01 (http:// www.scm.com).
  • 28
    • 22744450248 scopus 로고    scopus 로고
    • Angew. Chem. Int. Ed. 2005, 44, 4338;
    • (2005) Chem. Int. Ed , vol.44 , pp. 4338
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.