The study of inter and intramolecular hydrogen bonds of NLO crystal melaminium hydrogen malonate using DFT simulation, AIM analysis and Hirshfeld surface analysis

Sangeetha, K.; Rajina, S. R.; Marchewka, Mariusz K.; Binoy, J.

doi:10.1016/j.matpr.2020.01.526

Cited by 16 publications

(8 citation statements)

References 31 publications

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“…The Hirshfeld surfaces mapped over d norm employed normalized distances function, notation “d i ” stands for internal distance and notation “d e ” stands for external interval from adjoining nuclei surface. The d norm can be characterized with Equation 1. [16]

true d_{n o r m} = \frac{d_{i} - r_{i}^{v d w}}{{normalr}_{i}^{v d w}} + \frac{d_{e} + r_{e}^{v d w}}{{normalr}_{e}^{v d w}}

…”

Section: Resultsmentioning

confidence: 99%

Facile Ultrasound‐Based Synthesis, SC‐XRD, DFT Exploration of the Substituted Acyl‐Hydrazones: An Experimental and Theoretical Slant towards Supramolecular Chemistry

et al. 2020

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Sono‐chemical synthesis is safest and greener methods to fabricate valuable scaffolds in short time. Currently, we are reporting an efficient ultrasound‐based synthesis of substituted acyl‐hydrazones, single crystal analysis and DFT exploration. The substituted acyl‐hydrazones synthesis i.e 2‐((6‐chloropyridin‐2‐yl)oxy)‐N′‐((1E,2E)‐3‐phenylallylidene)acetohydrazide acetonitrile (1 : 1) (CPPAH) and (E)‐2‐((6‐chloropyridin‐2‐yl)oxy)‐N′‐(4‐methylbenzylidene)acetohydrazide (MBPAH) was accomplished utilizing sono‐chemical approach.The structures of these molecules were characterized with NMR and SC‐XRD analysis. The experimental and theoretical analysis employed to determine non‐covalent, hyper‐conjugative interactions and favorable sites for reactivity. Time‐dependent density functional theory (TD‐DFT) approach was utilized to acquire insights about FMO analysis. The global reactivity parameters established with aid of HOMO and LUMO energies. QT‐AIM and Hirshfeld analyses were computed to quantify non‐covalent interactions for both crystals. Theoretically observed structural chemistry of both crystals led to a fabulous overall agreement with obtained SC‐XRD patterns. The molecular stability and bond strengths of the aforesaid molecules were imparted owing to hyper‐conjugative interactions as well as charge delocalization process. Moreover, NBO based findings were rationalized to Hirshfeld analysis and SC‐XRD data.

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true d_{n o r m} = \frac{d_{i} - r_{i}^{v d w}}{{normalr}_{i}^{v d w}} + \frac{d_{e} + r_{e}^{v d w}}{{normalr}_{e}^{v d w}}

…”

Section: Resultsmentioning

confidence: 99%

Facile Ultrasound‐Based Synthesis, SC‐XRD, DFT Exploration of the Substituted Acyl‐Hydrazones: An Experimental and Theoretical Slant towards Supramolecular Chemistry

et al. 2020

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“…In this present work, the electron density

, the second derivative electron density of Laplacian electron density

, potential energy density

, local energy density

, kinetic energy density

the ratio of –(G/V) and ellipticity

) [ 44 , 45 ] of the title compounds (L1-L4) for selected BCPs are listed in Table 4 . The AIM molecular maps of the L1-L4 are shown in Fig.…”

Section: Qtaim Analysismentioning

confidence: 99%

Synthesis and investigation of anti-COVID19 ability of ferrocene Schiff base derivatives by quantum chemical and molecular docking

Abbas

Irfan

Ahmed

et al. 2022

Journal of Molecular Structure

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“…Each BCP includes a wealth of knowledge that truthfully identifies the nature of the chemical bond. 24,64 Parameters used to characterize a chemical bond, in BCP, electron density (ρ BCP ) is the Laplacian electron density (r 2 ρ BCP ), electronic energy density (H BCP ), potential energy density (V BCP ), and kinetic energy density (G BCP ). Electron density in BCPs is undersized enough that the BPs and ring paths associated with atoms are stretched as dashed paths rather than solid paths to indicate the weak nature of these BCPs.…”

Section: Qtaim Analysismentioning

confidence: 99%

“…In BCP, electron density (ρ BCP ), Laplacian electron density (r 2 ρ BCP ), electronic energy density (H BCP ), potential energy density (V BCP ), and kinetic energy density (G BCP ) are parameters and are used to characterize a chemical bond. 24,25 In this study, perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA) 26 was used as the resource of aromatic groups. The polyimide type synthesized with sulfonic acid groups has been characterized by proton nuclear magnetic resonance ( 1 H-NMR), ultraviolet-visible spectroscopy (UV-VIS), solubility tests, thermogravimetric analysis (TGA), differential thermal gravimetric analysis (DTG), and Fourier transform infrared spectroscopy (FTIR) spectroscopic analysis.…”

Section: Introductionmentioning

confidence: 99%

“…Each BCP comprises the requisite chemical knowledge that accurately identifies the internal of the chemical bond. In BCP, electron density ( ρ BCP ), Laplacian electron density (∇ 2 ρ BCP ), electronic energy density (H BCP ), potential energy density (V BCP ), and kinetic energy density (G BCP ) are parameters and are used to characterize a chemical bond 24,25 …”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

A novel sulfonated aromatic polyimide synthesis and characterization: Energy calculations, QTAIM simulation study of the hydrated structure of one unit

Yıldıko

Tanrıverdı

2022

Bulletin Korean Chem Soc

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A new type of sulfonated polyimide was synthesized from a one‐step polycondensation reaction with perylene‐3,4,9,10‐tetracarboxylic dianhydride and 4,4′‐diamino‐2,2′‐stilbenedisulfonic. Pure characterization of sulfonated polyimide (SPI) was performed by Fourier transform infrared spectroscopy, proton nuclear magnetic resonance, thermogravimetric analysis, differential thermal gravimetric analysis, ultraviolet–visible spectroscopy, and solubility tests. Moreover, the SPI film was prepared by a thermal imidization step heating procedure. Furthermore, quantum chemical calculations of the synthesized SPI were investigated with density functional theory (DFT) and time‐dependent density functional theory. By calculating the frontiers molecular orbital energies of the obtained polyimide, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), and the energy gap (Δ) values were found for the one structural unit and three structural units of SPI, respectively. Also, QTAIM was carried out based on the AIMAll program. With the increase in water molecules, the average electronic energy density (HBCP) value decreased according to the results of QTAIM. The SPI can be used as a potential membrane in fuel cells.

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The study of inter and intramolecular hydrogen bonds of NLO crystal melaminium hydrogen malonate using DFT simulation, AIM analysis and Hirshfeld surface analysis

Cited by 16 publications

References 31 publications

Facile Ultrasound‐Based Synthesis, SC‐XRD, DFT Exploration of the Substituted Acyl‐Hydrazones: An Experimental and Theoretical Slant towards Supramolecular Chemistry

Facile Ultrasound‐Based Synthesis, SC‐XRD, DFT Exploration of the Substituted Acyl‐Hydrazones: An Experimental and Theoretical Slant towards Supramolecular Chemistry

Synthesis and investigation of anti-COVID19 ability of ferrocene Schiff base derivatives by quantum chemical and molecular docking

A novel sulfonated aromatic polyimide synthesis and characterization: Energy calculations, QTAIM simulation study of the hydrated structure of one unit

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