Structural, spectral, optical, thermal and quantum chemical investigations on ethylenediammonium tetrachloro zinc crystal for optoelectronic applications

Anbarasan, Radhakrishnan; Eniya, Palaniyasan; Lakshmi, Muppudathi Anna; Sundar, Jeyaperumal Kalyana

doi:10.1016/j.molstruc.2019.03.091

Cited by 11 publications

(4 citation statements)

References 23 publications

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“…The first occurrence of molecular weight loss, indicating the initiation of partial thermal decomposition, occurred at approximately 514 K. As the temperature increased, the molecular weight of the [NH 3 (CH 2 ) 5 NH 3 ]CuCl 4 crystal decreased. TGA results of a similar compound were reported by another group previously [ 24 , 27 , 48 ]. The 12% and 24% losses, calculated from the total molecular weight, were caused by the decomposition of HCl and 2HCl, respectively.…”

Section: Resultssupporting

confidence: 82%

Characterization on Lead-Free Hybrid Perovskite [NH3(CH2)5NH3]CuCl4: Thermodynamic Properties and Molecular Dynamics

Lim

Park

2022

Molecules

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It is essential to develop novel zero- and two-dimensional hybrid perovskites to facilitate the development of eco-friendly solar cells. In this study, we investigated the structure and dynamics of [NH3(CH2)5NH3]CuCl4 via various characterization techniques. Nuclear magnetic resonance (NMR) results indicated that the crystallographic environments of 1H in NH3 and 13C on C3, located close to NH3 at both ends of the cation, were changed, indicating a large structural change of CuCl6 connected to N–H···Cl. The thermal properties and structural dynamics of the [NH3(CH2)nNH3] cation in [NH3(CH2)nNH3]CuCl4 (n = 2, 3, 4, and 5) crystals were compared using thermogravimetric analysis (TGA) and NMR results for the methylene chain. The 1H and 13C spin-lattice relaxation times (T1ρ) exhibited similar trends upon the variation of the methylene chain length, with n = 2 exhibiting shorter T1ρ values than n = 3, 4, and 5. The difference in T1ρ values was related to the length of the cation, and the shorter chain length (n = 2) exhibited a shorter T1ρ owing to the one closest to the paramagnetic Cu2+ ions.

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Section: Resultssupporting

confidence: 82%

Characterization on Lead-Free Hybrid Perovskite [NH3(CH2)5NH3]CuCl4: Thermodynamic Properties and Molecular Dynamics

Lim

Park

2022

Molecules

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“…where f ij dipicts the off-diagonal element on the fock matrix, E (j) -E (i) denote the diagonal elements and E (2) is the second order stabilization energy of the system. [28] The topologies analysis was carried out using the Multiwfn program, [29] Origin lab software was used for plotting the density of states. [30] Equation ( 10) was used to calculate the adsorption energy of the systems,…”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Timothy,

Okon,

Gber

et al. 2023

ChemistrySelect

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This work focuses on comparative investigation of three different doped surfaces on a nano‐cage C59As, C59Ga and C59Ge to understand their sensitivity and ability to adsorbed uric acid (UA). This is done using the density functional theory (DFT) computation, employing ωB97XD/def2SVP level of theory. After interaction of the surfaces with UA, FMO results reveal that UA@C59As is more reactive with Eg=5.1911 eV and UA@C59Ga is more stable with Eg=5.3304 eV, while UA@C59Ge is relatively reactive and relatively stable with Eg=5.2145 eV. Geometric optimization analysis reveals that UA@C59Ge shows the best interaction with the least adsorption distance (1.9437 Å) and UA@C59Ga shows a relatively good interaction with adsorption distance (1.9674 Å) while UA@C59As reveal the poorest interaction with adsorption distance of (3.6370 Å). The calculated thermodynamic parameters deduced that UA@C59Ga is more stable compared to UA@C59As and UA@C59Ge complexes, due to the fact that the calculated values of ℇ°+ℇZPE, ℇ°+Gcorr, ℇ°+Hcorr and ℇ°+Etot are less negative in compound UA@C59Ga. Negative Eads values of UA@C59As (−0.5968 eV), UA@C59Ga (−1.8798 eV) and UA@C59Ge (−1.1656 eV) were observed from adsorption studies and its sensor mechanism implying an enhanced chemical adsorption was manifested and this indicates the presence of a covalent interaction. Similarly, the result of interaction energy (Eint) reveal UA@C59Ge to have an Eint of 22.3978 eV greater than UA@C59Ga (21.5832 eV) and far greater than UA@C59As (2.4593 eV) there by confirming UA@C59Ga and UA@C59Ge to be strongly interacted. However, all analysis in this work has shown that C59Ge is the best promising biomarker candidate for adsorbing UA, although C59Ga has also demonstrated a good UA adsorption candidate.

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“…All the atoms were optimized by the LANL2DZ basis set to get more accurate energy optimization of the molecule, all the gas phase structural optimization and computation were performed by the Gaussian09 software package. The higher occupied molecular orbital (HOMO), lower unoccupied molecular orbital (LUMO) have been analyzed from Gauss view package [35]. The essential quantum chemical descriptors such as highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated for the imperator in the molecule, which is highly related to the chemical and biological activities.…”

Section: Frontier Molecular Orbital Analysismentioning

confidence: 99%

Evolution of physicochemical properties of 2-(2-(4-(4-chloro) phenyl) vinyl)-1, 1, 3-trimethyl-1H-benzo[e] Indolium iodide via experimental and quantum chemical calculation for third-harmonic generation applications

Eniya

Anbarasan²,

Maidur³

et al. 2022

Journal of Molecular Structure

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Structural, spectral, optical, thermal and quantum chemical investigations on ethylenediammonium tetrachloro zinc crystal for optoelectronic applications

Cited by 11 publications

References 23 publications

Characterization on Lead-Free Hybrid Perovskite [NH3(CH2)5NH3]CuCl4: Thermodynamic Properties and Molecular Dynamics

Characterization on Lead-Free Hybrid Perovskite [NH3(CH2)5NH3]CuCl4: Thermodynamic Properties and Molecular Dynamics

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Evolution of physicochemical properties of 2-(2-(4-(4-chloro) phenyl) vinyl)-1, 1, 3-trimethyl-1H-benzo[e] Indolium iodide via experimental and quantum chemical calculation for third-harmonic generation applications

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