Infrared spectra of metal-free, N′,N-dideuterio, and magnesium porphyrins: Density functional calculations

Xianxi Zhang; Yuexing Zhang; Jianzhuang Jiang

doi:10.1016/j.saa.2004.09.023

Infrared spectra of metal-free, N′,N-dideuterio, and magnesium porphyrins: Density functional calculations

Xianxi Zhang, Yuexing Zhang, Jianzhuang Jiang^*

^*Corresponding author for this work

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

41 Scopus citations

Abstract

Infrared frequencies and intensities for the metal-free porphyrin (H ₂Por), N′,N-dideuterio porphyrin (D₂Por), and magnesium porphyrin complex (MgPor) have been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the NH and NM vibrational bands in the IR spectra have been made on the basis of comparison between the calculated data and the experimental results. The previous empirical controversial assignments for the bands at 1224, 1110 and 771 cm ^-1 for metal-free porphyrin are also clearly interpreted.

Original language	English (US)
Pages (from-to)	2576-2583
Number of pages	8
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	61
Issue number	11-12
DOIs	https://doi.org/10.1016/j.saa.2004.09.023
State	Published - Sep 2005
Externally published	Yes

Keywords

DFT method
IR spectra
Porphyrin

ASJC Scopus subject areas

Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Spectroscopy

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10.1016/j.saa.2004.09.023

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title = "Infrared spectra of metal-free, N′,N-dideuterio, and magnesium porphyrins: Density functional calculations",

abstract = "Infrared frequencies and intensities for the metal-free porphyrin (H 2Por), N′,N-dideuterio porphyrin (D2Por), and magnesium porphyrin complex (MgPor) have been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the NH and NM vibrational bands in the IR spectra have been made on the basis of comparison between the calculated data and the experimental results. The previous empirical controversial assignments for the bands at 1224, 1110 and 771 cm -1 for metal-free porphyrin are also clearly interpreted.",

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journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",

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T1 - Infrared spectra of metal-free, N′,N-dideuterio, and magnesium porphyrins

T2 - Density functional calculations

AU - Zhang, Xianxi

AU - Zhang, Yuexing

AU - Jiang, Jianzhuang

PY - 2005/9

Y1 - 2005/9

N2 - Infrared frequencies and intensities for the metal-free porphyrin (H 2Por), N′,N-dideuterio porphyrin (D2Por), and magnesium porphyrin complex (MgPor) have been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the NH and NM vibrational bands in the IR spectra have been made on the basis of comparison between the calculated data and the experimental results. The previous empirical controversial assignments for the bands at 1224, 1110 and 771 cm -1 for metal-free porphyrin are also clearly interpreted.

AB - Infrared frequencies and intensities for the metal-free porphyrin (H 2Por), N′,N-dideuterio porphyrin (D2Por), and magnesium porphyrin complex (MgPor) have been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the NH and NM vibrational bands in the IR spectra have been made on the basis of comparison between the calculated data and the experimental results. The previous empirical controversial assignments for the bands at 1224, 1110 and 771 cm -1 for metal-free porphyrin are also clearly interpreted.

KW - DFT method

KW - IR spectra

KW - Porphyrin

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DO - 10.1016/j.saa.2004.09.023

M3 - Article

C2 - 16043050

AN - SCOPUS:22844436884

SN - 1386-1425

VL - 61

SP - 2576

EP - 2583

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

IS - 11-12

ER -

Infrared spectra of metal-free, N′,N-dideuterio, and magnesium porphyrins: Density functional calculations

Abstract

Keywords

ASJC Scopus subject areas

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