Crystal structure, vibrational and DFT simulation studies of melaminium dihydrogen phosphite monohydrate

Arjunan, V.; Kalaivani, M.; Marchewka, M.K.; Mohan, S.

doi:10.1016/j.molstruc.2013.04.026

Cited by 25 publications

(12 citation statements)

References 39 publications

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“…The band observed at 626 cm À1 in FT-IR and 619 cm À1 in FT-Raman is assigned to side chain in-plane C-N bending bands and side chain out of plane C-N bending band is observed at 184 cm À1 in FT-Raman. These assignments matches with the computed values are agreed well with the literatures [23].…”

Section: Triazine Ring Vibrationssupporting

confidence: 91%

“…In the IR spectra of melaminium dihydrogen phosphite monohydrate, the side chain C-N stretching bands are assigned at 1557, 1509 and 1489 cm À1 , side chain in-plane C-N bending bands are assigned at 620 and 597 cm À1 in Raman and IR spectrum, respectively and side chain out of plane C-N bending band is calculated at 193 cm À1 [23]. For the title compound, the side chain C-N stretching bands is assigned at 1489 cm À1 in FT-IR and the corresponding computed value is 1488 cm À1 .…”

Section: Triazine Ring Vibrationsmentioning

confidence: 99%

“…Optimized geometrical structural parameters of DPTA using B3LYP/6-31G(d) method.XRD values are taken from Refs [14,23]…”

mentioning

confidence: 99%

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Molecular structure, spectroscopic (FT-IR, FT-Raman), NBO analysis of N,N′-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine

Kavipriya

Kavitha

Karthikeyan

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Section: Triazine Ring Vibrationssupporting

confidence: 91%

Section: Triazine Ring Vibrationsmentioning

confidence: 99%

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Molecular structure, spectroscopic (FT-IR, FT-Raman), NBO analysis of N,N′-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine

Kavipriya

Kavitha

Karthikeyan

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…Frontier molecular orbitals provide insight into structural and physical properties of molecules such as conjugation, aromaticity and lone pairs [30]. Significant degree of intramolecular charge transfer from electron donor group to electron acceptor group is characterized by small HOMO-LUMO separations [31].…”

Section: Frontier Molecular Orbitalsmentioning

confidence: 99%

Evans hole and non linear optical activity in Bis(melaminium) sulphate dihydrate: A vibrational spectral study

Kumar

Binoy²,

Roy

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…[4][5][6][7][8][9] The computation of the homo and lumo orbitals of a given Fock/Kohn-Sham matrix for large systems is of particular interest.…”

Section: Introductionmentioning

confidence: 99%

On-the-Fly Computation of Frontal Orbitals in Density Matrix Expansions

Kruchinina

Rudberg

Rubensson

2017

J. Chem. Theory Comput.

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Linear scaling density matrix methods typically do not provide individual eigenvectors and eigenvalues of the Fock/Kohn-Sham matrix, so additional work has to be performed if they are needed. Spectral transformation techniques facilitate computation of frontal (homo and lumo) molecular orbitals. In the purify-shift-and-square method the convergence of iterative eigenvalue solvers is improved by combining recursive density matrix expansion with the folded spectrum method [J. Chem. Phys. 128, 176101 (2008)]. However, the location of the shift in the folded spectrum method and the iteration of the recursive expansion selected for eigenpair computation may have a significant influence on the iterative eigenvalue solver performance and eigenvector accuracy. In this work, we make use of recent homo and lumo eigenvalue estimates [SIAM J. Sci. Comput. 36, B147 (2014)] for selecting shift and iteration such that homo and lumo orbitals can be computed in a small fraction of the total recursive expansion time and with sufficient accuracy. We illustrate our method by performing self-consistent field calculations for large scale systems.

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Crystal structure, vibrational and DFT simulation studies of melaminium dihydrogen phosphite monohydrate

Cited by 25 publications

References 39 publications

Molecular structure, spectroscopic (FT-IR, FT-Raman), NBO analysis of N,N′-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine

Molecular structure, spectroscopic (FT-IR, FT-Raman), NBO analysis of N,N′-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine

Evans hole and non linear optical activity in Bis(melaminium) sulphate dihydrate: A vibrational spectral study

On-the-Fly Computation of Frontal Orbitals in Density Matrix Expansions

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