Atanasov, M., Reinen, D. (2001) Density Functional Studies on the Lone Pair Effect of the Trivalent Group (V) Elements: I. Electronic Structure, Vibronic Coupling, and Chemical Criteria for the Occurrence of Lone Pair Distortions in AX3Molecules (A=N to Bi; X=H, and F to I). The Journal of Physical Chemistry A, 105 (22). 5450-5467 doi:10.1021/jp004511j

Library Home Bookshelves View by Type Using Search

Books Catalogs/Sales Lists Journals Reports Thesis/Dissertation

Search for Books Search for Journals Manage Subjects Statistics Books without DDC/LCC Top Unstructured Orphaned Articles

Bookshelves (DDC layout)Bookshelves (LCC layout)Latest Books

Advanced

Search inside 'The Journal of ...' only

- Only viewable:

Reference Type	Journal (article/letter/editorial)
Title	Density Functional Studies on the Lone Pair Effect of the Trivalent Group (V) Elements: I. Electronic Structure, Vibronic Coupling, and Chemical Criteria for the Occurrence of Lone Pair Distortions in AX3Molecules (A=N to Bi; X=H, and F to I)
Journal	The Journal of Physical Chemistry A
Authors	Atanasov, M.		Author
Authors	Reinen, D.		Author
Year	2001 (June)	Volume	105
Issue	22
Publisher	American Chemical Society (ACS)
DOI	doi:10.1021/jp004511jSearch in ResearchGate
	Generate Citation Formats
Mindat Ref. ID	3942013	Long-form Identifier	mindat:1:5:3942013:8
GUID	0
Full Reference	Atanasov, M., Reinen, D. (2001) Density Functional Studies on the Lone Pair Effect of the Trivalent Group (V) Elements: I. Electronic Structure, Vibronic Coupling, and Chemical Criteria for the Occurrence of Lone Pair Distortions in AX3Molecules (A=N to Bi; X=H, and F to I). The Journal of Physical Chemistry A, 105 (22). 5450-5467 doi:10.1021/jp004511j
Plain Text	Atanasov, M., Reinen, D. (2001) Density Functional Studies on the Lone Pair Effect of the Trivalent Group (V) Elements: I. Electronic Structure, Vibronic Coupling, and Chemical Criteria for the Occurrence of Lone Pair Distortions in AX3Molecules (A=N to Bi; X=H, and F to I). The Journal of Physical Chemistry A, 105 (22). 5450-5467 doi:10.1021/jp004511j
In	(2001, June) The Journal of Physical Chemistry A Vol. 105 (22) American Chemical Society (ACS)

	Atanasov, Michael, Reinen, Dirk (2002) Predictive Concept for Lone-Pair Distortions − DFT and Vibronic Model Studies of AXn-(n-3)Molecules and Complexes (A = NIIIto BiIII; X = F-Ito I-I;n= 3−6) Journal Of The American Chemical Society, 124 (23) 6693-6705 doi:10.1021/ja012408h
	Atanasov, Mihail, Reinen, Dirk (2005) The Stability and Eventual Lone Pair Distortion of the Hexahalide Complexes and Molecules of the Fifth to Eighth Main-Group Elements with One Lone Pair, as Isolated Entities or in Oligomeric Clusters: A Vibronic Coupling and DFT Study. Inorganic Chemistry, 44 (14) 5092-5103 doi:10.1021/ic040125v
	Atanasov, M., Reinen, D. (2004) DFT-Based Pseudo-Jahn−Teller Coupling Studies on the Steric and Energetic Lone Pair Effect of Four- and Five-Coordinate Halide Molecules and Complexes with Central Ions from the Fifth, Sixth, and Seventh Main Groups. Inorganic Chemistry, 43 (6) 1998-2012 doi:10.1021/ic030214s
	Nelsen, Stephen F., Buschek, J. M. (1973) Photoelectron spectra of hydrazines. I. Dependence of the lone pair-lone pair splitting on dihedral angle for tetraalkylhydrazines. Journal Of The American Chemical Society, 95 (6) 2011-2013 doi:10.1021/ja00787a050
	Nelsen, S. F., Buschek, J. M. (1974) Photoelectron spectra of hydrazines. IV. Empirical estimation of lone pair-lone pair dihedral angles and prediction of lone pair ionization potentials for some cyclic and bicyclic hydrazines. Journal Of The American Chemical Society, 96 (22) 6982-6987 doi:10.1021/ja00829a028
	Geboes, Yannick, De Proft, Frank, Herrebout, Wouter A. (2015) Expanding Lone Pair···π Interactions to Nonaromatic Systems and Nitrogen Bases: Complexes of C2F3X (X = F, Cl, Br, I) and TMA-d 9. The Journal of Physical Chemistry A, 119 (22). 5597-5606 doi:10.1021/acs.jpca.5b02283
	*Van-Catledge, Frederic A. (1974) Gauche effect. Isolation of lone pair-lone pair interactions. Journal Of The American Chemical Society, 96 (18) 5693-5701 doi:10.1021/ja00825a003*
	Van-Catledge, Frederic (1975) Additions and Corrections - The Gauche Effect. "Isolation" of Lone Pair-Lone Pair Interactions. Journal Of The American Chemical Society, 97 (14) 4151 doi:10.1021/ja00847a603
	*Jolly, William L., Eyermann, Charles J. (1983) Lone-pair-lone-pair repulsion in the halogen molecules. Inorganic Chemistry, 22 (10) 1566 doi:10.1021/ic00152a031*
	*Howard, S. T., Platts, J. A. (1995) Relationship between Phosphine Proton Affinities and Lone Pair Density Properties. The Journal of Physical Chemistry, 99 (22). 9027-9033 doi:10.1021/j100022a013*
	*Power, Philip P. (1999) π-Bonding and the Lone Pair Effect in Multiple Bonds between Heavier Main Group Elements. Chemical Reviews, 99 (12) 3463-3504 doi:10.1021/cr9408989*

Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: August 23, 2025 16:45:55

Go to top of page

See Also