Terahertz Absorption Peaks Formation Mechanism of Imidazole and Pyrazole

Xianhua Yin; Jingtong Li; Huicong Chen; Yaonan Luo

doi:10.3788/LOP221275

[1] Sharshira E M, Hamada N M M. Synthesis and in vitro antimicrobial activity of some pyrazolyl-1-carboxamide derivatives[J]. Molecules, 16, 7736-7745(2011).

[2] Zhang L, Peng X M, Damu G L V et al. Comprehensive review in current developments of imidazole-based medicinal chemistry[J]. Medicinal Research Reviews, 34, 340-437(2014).

[3] Abrigach F, Rokni Y, Takfaoui A et al. In vitro screening, homology modeling and molecular docking studies of some pyrazole and imidazole derivatives[J]. Biomedicine & Pharmacotherapy, 103, 653-661(2018).

[4] Wilkinson C F, Hetnarski K, Hicks L J. Substituted imidazoles as inhibitors of microsomal oxidation and insecticide synergists[J]. Pesticide Biochemistry and Physiology, 4, 299-312(1974).

[5] Lang Y C, Bai Y L. Research and development progresses on pyrazole agrochemicals[J]. Modern Agrochemicals, 5, 6-12(2006).

[6] Castro-Camus E. Polarization-resolved terahertz time-domain spectroscopy[J]. Journal of Infrared, Millimeter, and Terahertz Waves, 33, 418-430(2012).

[7] Bartels A, Thoma A, Janke C et al. High-resolution THz spectrometer with kHz scan rates[J]. Optics Express, 14, 430-437(2006).

[8] Liu Y D, Xu Z, Hu J et al. Research on quality of agricultural products by terahertz spectroscopy[J]. Laser & Optoelectronics Progress, 58, 0100005(2021).

[9] Qu F F, Lin L, He Y et al. Spectral characterization and molecular dynamics simulation of pesticides based on terahertz time-domain spectra analyses and density functional theory (DFT) calculations[J]. Molecules, 23, 1607(2018).

[10] Zhu Z J, Ren G H, Cheng C et al. Broadband terahertz spectroscopy of levodopa[J]. Chinese Journal of Lasers, 46, 0614017(2019).

[11] Liu J J. Analysis of the terahertz characteristics of pesticide residue isomers[J]. Journal of Optical Technology, 87, 440-444(2020).

[12] Liu Q C, Zhang Q, Li G L et al. Terahertz spectral investigation into 2, 6-diamino-3, 5-dinitropyrazine[J]. Acta Optica Sinica, 41, 1430002(2021).

[13] Wang F, Sun X L, Zan J N et al. Terahertz spectra and weak intermolecular interactions of nucleosides or nucleoside drugs[J]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 265, 120344(2022).

[14] Dorney T D, Baraniuk R G, Mittleman D M. Material parameter estimation with terahertz time-domain spectroscopy[J]. Journal of the Optical Society of America A, 18, 1562-1571(2001).

[15] Groom C R, Bruno I J, Lightfoot M P et al. The Cambridge structural database[J]. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 72, 171-179(2016).

[16] Wright A M, Joe L V, Howard A A et al. Spectroscopic and computational insight into weak noncovalent interactions in crystalline pyrimidine[J]. Chemical Physics Letters, 501, 319-323(2011).

[17] Grimme S, Antony J, Ehrlich S et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu[J]. The Journal of Chemical Physics, 132, 154104(2010).

[18] Lu T, Chen Q X. Interaction region indicator: a simple real space function clearly revealing both chemical bonds and weak interactions[J]. Chemistry-Methods, 1, 231-239(2021).

[19] Lu T, Liu Z Y, Chen Q X. Comment on “18 and 12 - Member carbon rings (cyclo[n]carbons)-a density functional study”[J]. Materials Science and Engineering: B, 273, 115425(2021).

[20] Emamian S, Lu T, Kruse H et al. Exploring nature and predicting strength of hydrogen bonds: a correlation analysis between atoms-in-molecules descriptors, binding energies, and energy components of symmetry-adapted perturbation theory[J]. Journal of Computational Chemistry, 40, 2868-2881(2019).

[21] Lepodise L M, Horvat J, Lewis R A. Terahertz spectroscopy of 2, 4-dinitrotoluene over a wide temperature range (7-245 K)[J]. The Journal of Physical Chemistry A, 119, 263-270(2015).

[22] Jamróz M H. Vibrational energy distribution analysis (VEDA): scopes and limitations[J]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 114, 220-230(2013).

[23] Humphrey W, Dalke A, Schulten K. VMD: visual molecular dynamics[J]. Journal of Molecular Graphics, 14, 33-38(1996).

[24] Lu T, Chen F W. Multiwfn: a multifunctional wavefunction analyzer[J]. Journal of Computational Chemistry, 33, 580-592(2012).