Vibrational spectra, force constants and quantum chemical calculations of μ-1,3-azide bridged triphenylphosphine complexes of copper(I) and silver(I)

Name: Vibrational spectra, force constants and quantum chemical calculations of μ-1,3-azide bridged triphenylphosphine complexes of copper(I) and silver(I)
Author: Güven, Gökçe, Topçu, A., Somer, M., Afyon, S., Yılmaz, A., Bölükbaşı, O.

İsim	Vibrational spectra, force constants and quantum chemical calculations of μ-1,3-azide bridged triphenylphosphine complexes of copper(I) and silver(I)
Yazar	Güven, Gökçe, Topçu, A., Somer, M., Afyon, S., Yılmaz, A., Bölükbaşı, O.
Basım Tarihi:	2022-03
Basım Yeri	- Elsevier
Konu	Azido complexes, Bond orders, DFT calculations, Force constants, Vibrational spectra
Tür	Süreli Yayın
Dil	İngilizce
Dijital	Evet
Yazma	Hayır
Kütüphane:	Özyeğin Üniversitesi
Demirbaş Numarası	0924-2031
Kayıt Numarası	5bc62f39-3293-406c-9a1f-87063c532d9c
Tarih	2022-03
Notlar	Koç University Surface Science and Technology Center
Örnek Metin	The dimeric title compounds [(C6H5)3P]Cu2(N3)2 and [C6H5)3P]Ag2(N3)2 were synthesized and characterized by FT-Raman and IR spectroscopy. The two phases were not isotypic but possessed approximately the same molecular symmetry which was C2/2m. The assignment of the modes was supported by quantum chemical DFT calculations coupled with TED (Total Energy Distribution) analyses. The calculated (N[sbnd]N) force constants for the bridging –(NNN)– groups were directly comparable (f(N[sbnd]N) = 11.75 (Cu) and 12.19 N cm−1(Ag)) and harmonized well with those of the free azide anion in the binary alkali azides. The (N[sbnd]N) bond orders were obtained based on the calculated force constants (Siebert Bond Order, SBO) and Density-dependent electrostatic and chemical (DDEC6) method yielding SBO = 1.92 (Cu) and 1.96 (Ag) and BO = 2.00 (Cu) and 2.03 (Ag), respectively, indicating the presence of double bonds. The results underlined that the (N[sbnd]N) force constants and bond orders in the bridging azide units were practically unaffected by the nature of the central metal atoms and that they could be regarded as quasi isolated anions similar to those in the binary azide compounds.
DOI	10.1016/j.vibspec.2022.103354
Cilt	119

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Vibrational spectra, force constants and quantum chemical calculations of μ-1,3-azide bridged triphenylphosphine complexes of copper(I) and silver(I)

Yazar Güven, Gökçe, Topçu, A., Somer, M., Afyon, S., Yılmaz, A., Bölükbaşı, O.

Basım Tarihi 2022-03

Basım Yeri - Elsevier

Konu Azido complexes, Bond orders, DFT calculations, Force constants, Vibrational spectra

Tür Süreli Yayın

Dil İngilizce

Dijital Evet

Yazma Hayır

Kütüphane Özyeğin Üniversitesi

Demirbaş Numarası 0924-2031

Kayıt Numarası 5bc62f39-3293-406c-9a1f-87063c532d9c

Tarih 2022-03

Notlar Koç University Surface Science and Technology Center

Örnek Metin The dimeric title compounds [(C6H5)3P]Cu2(N3)2 and [C6H5)3P]Ag2(N3)2 were synthesized and characterized by FT-Raman and IR spectroscopy. The two phases were not isotypic but possessed approximately the same molecular symmetry which was C2/2m. The assignment of the modes was supported by quantum chemical DFT calculations coupled with TED (Total Energy Distribution) analyses. The calculated (N[sbnd]N) force constants for the bridging –(NNN)– groups were directly comparable (f(N[sbnd]N) = 11.75 (Cu) and 12.19 N cm−1(Ag)) and harmonized well with those of the free azide anion in the binary alkali azides. The (N[sbnd]N) bond orders were obtained based on the calculated force constants (Siebert Bond Order, SBO) and Density-dependent electrostatic and chemical (DDEC6) method yielding SBO = 1.92 (Cu) and 1.96 (Ag) and BO = 2.00 (Cu) and 2.03 (Ag), respectively, indicating the presence of double bonds. The results underlined that the (N[sbnd]N) force constants and bond orders in the bridging azide units were practically unaffected by the nature of the central metal atoms and that they could be regarded as quasi isolated anions similar to those in the binary azide compounds.

DOI 10.1016/j.vibspec.2022.103354

Cilt 119