X-ray crystal structure, vibrational spectra and DFT calculations of 3-chloro-7-azaindole: A case of dual N–H⋯N hydrogen bonds in dimers
PBN-AR
Instytucja
Wydział Matematyczno-Przyrodniczy (Uniwersytet Humanistyczno-Przyrodniczy im. Jana Długosza w Częstochowie)
Informacje podstawowe
Główny język publikacji
EN
Czasopismo
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
ISSN
1386-1425
EISSN
Wydawca
Elsevier B.V.
DOI
Rok publikacji
2015
Numer zeszytu
B
Strony od-do
405-415
Numer tomu
136
Identyfikator DOI
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Autorzy
(liczba autorów: 4)
Pozostali autorzy
+ 2
Słowa kluczowe
EN
3-Chloro-7-azaindole
Crystal and molecular structure
Dual hydrogen bonds
Infrared and Raman spectra
Density functional theory
Streszczenia
Język
EN
Treść
3-Chloro-7-azaindole (3Cl7AI) is the carrier ligand in a new anticancer platinum(II) agent cis-[PtCl2(3Cl7AI)2]. In this work 3Cl7AI has been studied by a single crystal X-ray diffraction, infrared and Raman spectroscopy and density functional calculations. The compound crystallizes in the monoclinic system, space group P21/n, with a = 12.3438(3), b = 3.85964(11), c = 14.4698(4) Å, β = 100.739(2)°, V = 677.31(3) Å3 and Z = 4. In the crystal, a pair of 3Cl7AI molecules forms a centrosymmetric dimer linked by the moderately strong dual N–H⋯N hydrogen bonds. The nitrogen atom in the pyrrole ring acts as the proton donor, while the nitrogen atom in the pyridine ring is the proton acceptor. The FT-IR and FT-Raman spectra (3500–60 cm−1) have been recorded. The theoretical studies on the molecular structures and vibrational spectra of the monomeric and dimeric forms of 3Cl7AI and its N-deuterated derivative were performed using the B3LYP method with 6-311++G(d,p) basis set. The theoretically predicted Raman spectrum for the dimer shows very good agreement with experiment. Detailed vibrational assignments for the two isotopomers have been made on the basis of the calculated potential energy distributions (PEDs). The dual N–H⋯N hydrogen bonds in 3Cl7AI dimer are characterized by a very broad and complicated structure of the absorption band between 3300 and 2500 cm−1, which is caused by multiple Fermi resonances between the N–H stretching vibration and various combinations bands.
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Inne
System-identifier
PX-56b463f58106eb71826e46a8
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