Growth and combined experimental and quantum chemical study of glycyl-L-Valine crystal

Usha, C.; Santhakumari, R.; Joseph, Lynnette; Sajan, D.; Meenakshi, R.; Sinthiya, A.

doi:10.1016/j.heliyon.2019.e01574

Cited by 10 publications

(3 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In quantum chemical calculations, Mulliken atomic charges play a vital role because atomic charges affect the dipole moment, electronic structure, and many properties of molecular systems. [46,47] The Mulliken charges of 5MIC are given in Table 3. Figure 14 shows the Mulliken charge distribution of the 5MIC.…”

Section: Mullikan Atomic Chargesmentioning

confidence: 99%

Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal

Karthika,

Senthilkumar,

Dhivya

et al. 2023

Cryst. Res. Technol.

View full text Add to dashboard Cite

An organic 5‐methyl‐1H‐imidazole‐3‐ium‐4‐carboxybutanoate (5MIC) co‐crystal is grown by slow evaporation solution growth technique (SEST) at room temperature. The 5MIC is synthesized using 4‐methylimidazole and glutaric acid in a 1:1 ratio using methanol as a solvent. The 5MIC crystal lattice parameters are identified using single‐crystal X‐ray diffraction analysis. The experimental X‐ray diffraction (XRD) and DFT structural parameter values have good correlations. The intermolecular interactions of the 5MIC crystal are found using Hirshfeld surface and 2D fingerprint plots. The computed C–N stretching vibration of the imidazole ring is observed at 1498, 1233, and 1064 cm−1. The HOMO is located on 4‐methylimidazole moiety of 5MIC molecule. Densities of state are used to find out the molecular orbital compositions of the 5MIC molecule. Mulliken analysis shows that the C13 (−0.86) atom has the lowest negative charge. The MEP surface color coded of 5MIC lies between 7.950 e−3 and −7.950 e−3. The 5MIC molecule has four types of intermolecular transitions. The first‐order hyperpolarizability (β) value of 5MIC molecule is 5.48×10−30 esu. The 5MIC crystal is thermaly stable up to 146 °C. The photoluminescence emission is observed from 400 to 600 nm. The 5MIC crystal shows SHG characteristics.

show abstract

Section: Mullikan Atomic Chargesmentioning

confidence: 99%

Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal

Karthika,

Senthilkumar,

Dhivya

et al. 2023

Cryst. Res. Technol.

View full text Add to dashboard Cite

show abstract

“…The energy of the highest occupied molecular orbitals (HOMO) is related to the reactivity of the molecule when considering the reactions with electrophiles. On the other hand, the low energy of the lowest unoccupied molecular orbitals (LUMO) is necessary when a reaction with nucleophiles is considered [31].…”

Section: Introductionmentioning

confidence: 99%

In Silico Prediction, Characterization and Molecular Docking Studies on New Benzamide Derivatives

et al. 2023

View full text Add to dashboard Cite

Recent research papers have confirmed the prevalence of microorganisms resistant to numerous antimicrobial agents, leading to spreading infections, extended hospitalizations, and increased mortality rates. The amplifying factors stimulate the need to discover new molecules able to cut off the developing resistance of pathogens against medicines. The current study presents a molecular docking procedure applied on 15 new pyridine–thiourea derivatives in order to test their activities against S. aureus and E. coli. The protein crystal structures were obtained from the Protein Data Bank (PDB). Processes such as geometry optimization, molecular properties (log P, polarizability, E HOMO, E LUMO, area and volume of the molecules, and ovality), drug-likeness, pharmacokinetic and pharmacogenomic profiles, and molecular docking studies are discussed in the present research. The approach involved the determination of the molecular properties for each chemical structure by using the Spartan 14 software, followed by the evaluation of their binding affinity through a specific docking score with the aid of the CLC Drug Discovery Workbench. Each studied compound established hydrogen bonds with the selected receptors, leading to suitable docking scores and increasing the chances of the compound being considered for further investigation.

show abstract

“…The nonlinear optical properties have been studied for the Z ′ = 7 phase of this compound, , highlighting its practical relevance.…”

Section: Introductionmentioning

confidence: 99%

Toward Understanding High-Z′ Organic Molecular Crystals through the Superspace Method: The Example of Glycyl-l-valine

Rekis

Schönleber

Noohinejad

et al. 2021

Crystal Growth & Design

View full text Add to dashboard Cite

The high-Z′ (Z′ = 7) structure of glycyl-l-valine has been redetermined at 298 K, using synchrotron radiation and exploiting the superspace approach. The analysis of the diffraction data reveals that the structure can be described as a commensurately modulated crystal structure with superspace group P212121(0σ20)000 and modulation wave vector q = (0, 2/7, 0). A new Z′ = 1 phase has been discovered for this compound at 323 K that is related to the known Z′ = 7 phase. The origin of the modulated phase has been explored by analyzing intermolecular interactions and molecular conformations in terms of t-plots and through a comparison to (1) the newly discovered high-temperature phase, (2) a hypothetical Z′ = 1 structure at 298 K, and (3) a similar Z′ = 1 structure of the related compound glycyl-l-leucine. The results show that the conformational flexibility of the glycyl-l-valine molecule ensures optimization of the hydrogen-bond network which causes the modulation and thus a high Z′ value of the supercell. This study highlights the elegance and convenience of the superspace approach to explain the occurrence of at least part of the rarely occurring high-Z′ structures of molecular compounds.

show abstract

Growth and combined experimental and quantum chemical study of glycyl-L-Valine crystal

Cited by 10 publications

References 30 publications

Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal

Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal

In Silico Prediction, Characterization and Molecular Docking Studies on New Benzamide Derivatives

Toward Understanding High-Z′ Organic Molecular Crystals through the Superspace Method: The Example of Glycyl-l-valine

Contact Info

Product

Resources

About