TY - JOUR
T1 - Infrared, 1H and 13C NMR spectra, structural charcterization and DFT calculations of novel adenine-cyclodiphosp(V)azane derivatives
AU - Mohamed, Tarek A.
AU - Zoghaib, Wajdi M.
AU - Shaaban, Ibrahim A.
AU - Farag, Rabei S.
AU - Alajhaz, Abd Elnasser M.A.
PY - 2011/12
Y1 - 2011/12
N2 - Adenine tetrachlorocyclodiphospha(V)zane derivatives (IIIa-c) were prepared by the reaction of hexachlorocyclodiphospha(V)zane derivatives (Ia-c) and adenine (II) as precursors. The synthesized compound's and their structures (IIIa-c) were firmly characterized (based on the presence of an inversion center) using FT-IR (4000-200 cm-1), UV-vis. (190-800 nm), 1H, 13C NMR and Mass spectral measurements in addition to C, H, N, P elemental analysis. The compounds (IIIa-c) were found to be a 1:2 molar ratio of (Ia-c) and adenine (II) adducts, respectively. Confident and complete vibrational assignments are proposed for nearly all fundamental vibrations, along with detailed interpretation for all observed signals in both 1H and 13C NMR spectra of the investigated phospha(V)zanes (IIIa-c). In addition, unconstrained geometry optimization of IIIa-c were carried out by means of DFT-B3LYP/3-21G(d) calculations to provide new insight into the structural parameters and molecular geometries of compounds IIIa-c. The results are reported herein and compared with similar molecules whenever appropriate.
AB - Adenine tetrachlorocyclodiphospha(V)zane derivatives (IIIa-c) were prepared by the reaction of hexachlorocyclodiphospha(V)zane derivatives (Ia-c) and adenine (II) as precursors. The synthesized compound's and their structures (IIIa-c) were firmly characterized (based on the presence of an inversion center) using FT-IR (4000-200 cm-1), UV-vis. (190-800 nm), 1H, 13C NMR and Mass spectral measurements in addition to C, H, N, P elemental analysis. The compounds (IIIa-c) were found to be a 1:2 molar ratio of (Ia-c) and adenine (II) adducts, respectively. Confident and complete vibrational assignments are proposed for nearly all fundamental vibrations, along with detailed interpretation for all observed signals in both 1H and 13C NMR spectra of the investigated phospha(V)zanes (IIIa-c). In addition, unconstrained geometry optimization of IIIa-c were carried out by means of DFT-B3LYP/3-21G(d) calculations to provide new insight into the structural parameters and molecular geometries of compounds IIIa-c. The results are reported herein and compared with similar molecules whenever appropriate.
KW - Adenine-cyclodiphospha(V)zanes
KW - C NMR and theoretical calculations
KW - H NMR
KW - Vibrational assignments
UR - http://www.scopus.com/inward/record.url?scp=80054043344&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=80054043344&partnerID=8YFLogxK
U2 - 10.1016/j.saa.2011.08.035
DO - 10.1016/j.saa.2011.08.035
M3 - Article
C2 - 21937263
AN - SCOPUS:80054043344
SN - 1386-1425
VL - 83
SP - 304
EP - 313
JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
IS - 1
ER -