A solid-state density functional theory investigation of the effect of metal substitution (Metal = Mn, Cd, Co) on the terahertz spectra of isomorphous molecular metal 5-(4-pyridyl)tetrazolato complexes

Steven Pellizzeri; Ewelina M. Witko; Timothy M. Korter; Jon Zubieta

doi:10.1016/J.MOLSTRUC.2013.05.055

A solid-state density functional theory investigation of the effect of metal substitution (Metal = Mn, Cd, Co) on the terahertz spectra of isomorphous molecular metal 5-(4-pyridyl)tetrazolato complexes

Steven Pellizzeri
, Ewelina M. Witko
, Timothy M. Korter
, Jon Zubieta

Syracuse University

Research output: Contribution to journal › Article › peer-review

Original language	American English
Journal	Journal of Molecular Structure
Volume	1048
DOIs	https://doi.org/10.1016/J.MOLSTRUC.2013.05.055
State	Published - Sep 24 2013
Externally published	Yes

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A solid-state density functional theory investigation of the effect of metal substitution (Metal = Mn, Cd, Co) on the terahertz spectra of isomorphous molecular metal 5-(4-pyridyl)tetrazolato complexes. / Pellizzeri, Steven; Witko, Ewelina M.; Korter, Timothy M. et al.
In: Journal of Molecular Structure, Vol. 1048, 24.09.2013.

Research output: Contribution to journal › Article › peer-review

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title = "A solid-state density functional theory investigation of the effect of metal substitution (Metal = Mn, Cd, Co) on the terahertz spectra of isomorphous molecular metal 5-(4-pyridyl)tetrazolato complexes",

author = "Steven Pellizzeri and Witko, \{Ewelina M.\} and Korter, \{Timothy M.\} and Jon Zubieta",

note = "The crystal structure and experimental terahertz spectroscopy of an isomorphous series [Mn(C 6H 4N 5) 2 (H 2O) 4]·2H 2O (Mn-4PT), [Co(C 6H 4N 5) 2(H 2O) 4]·2H 2O (Co-4PT), and [Cd(C 6H 4N 5) 2(H 2O) 4] ·2H 2O (Cd-4PT) were compared using solid-state density functional theory (DFT) simulations.",

year = "2013",

month = sep,

day = "24",

doi = "10.1016/J.MOLSTRUC.2013.05.055",

language = "American English",

volume = "1048",

journal = "Journal of Molecular Structure",

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T1 - A solid-state density functional theory investigation of the effect of metal substitution (Metal = Mn, Cd, Co) on the terahertz spectra of isomorphous molecular metal 5-(4-pyridyl)tetrazolato complexes

AU - Pellizzeri, Steven

AU - Witko, Ewelina M.

AU - Korter, Timothy M.

AU - Zubieta, Jon

N1 - The crystal structure and experimental terahertz spectroscopy of an isomorphous series [Mn(C 6H 4N 5) 2 (H 2O) 4]·2H 2O (Mn-4PT), [Co(C 6H 4N 5) 2(H 2O) 4]·2H 2O (Co-4PT), and [Cd(C 6H 4N 5) 2(H 2O) 4] ·2H 2O (Cd-4PT) were compared using solid-state density functional theory (DFT) simulations.

PY - 2013/9/24

Y1 - 2013/9/24

UR - https://experts.syr.edu/en/publications/a-solid-state-density-functional-theory-investigation-of-the-effe

U2 - 10.1016/J.MOLSTRUC.2013.05.055

DO - 10.1016/J.MOLSTRUC.2013.05.055

M3 - Article

VL - 1048

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -

A solid-state density functional theory investigation of the effect of metal substitution (Metal = Mn, Cd, Co) on the terahertz spectra of isomorphous molecular metal 5-(4-pyridyl)tetrazolato complexes

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