theoretical calculations of solvation 12-crown-4 (12cn4) in aqueous solution and its experimental interaction with nano cuso4
نویسندگان
چکیده
theoretical study of the electronic structure, and nonlinear optical properties (nlo) analysis of 12-crown-4were done using density functional theory (dft) evaluations at the b3lyp/6-311g (d,p) level of theory. the optimized structure is nonlinear compound as indicated from the dihedral angles were presented. the calculated ehomo and elumo energies of 12-crown-4 (12cn4) can be used to explain the charge transfer in 12-crown-4 (12cn4) and to calculated the global properties; the chemical hardness (η), softness (s) and electronegativity (χ). the nlo parameters: static dipole moment (µ), polarizability (α), anisotropy polarizability (δα) and first order hyperpolarizability (βtot) of the 12-crown-4 (12cn4) have been calculated at the same level of theory.the molecular electrostatic potential (mep) and electrostatic potential (esp) for the title molecule were investigated and analyzed. also the electronic absorption spectra were measured in ethanol and water solvents and the assignment of the observed bands has been discussed by time-dependent density functional theory (td-dft) calculations. the correspondences between calculated and experimental transitions energies are satisfactory. from the experimental conductance measurements, the association thermodynamic parameters (ka, ∆ga, ∆ha and ∆sa) and complex formation thermodynamic parameters (kf, ∆gf, ∆hf and ∆sf) for nano-cuso4 in presence of 12-crown-4 (12cn4) as chelating agent in 10% ethanol – water solvents at different temperatures (298.15, 303.15, 308.15 and 313.15k) were applied and calculated.
منابع مشابه
Theoretical calculations of solvation 12-Crown-4 (12CN4) in aqueous solution and its experimental interaction with nano CuSO4
Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-crown-4were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-Crown-4 (12CN4) ca...
متن کاملTheoretical calculations of solvation 12-Crown-4 (12CN4) in aqueous solution and its experimental interaction with nano CuSO4
Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-crown-4were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-Crown-4 (12CN4) ca...
متن کاملTheoretical Study of 1,4-Dioxane in Aqueous Solution and Its Experimental Interaction with Nano-CuSO4
The electronic structure, Non-Linear Optical (NLO) properties and Natural Bonding Orbital (NBO) analysis of 1,4-dioxane were investigated using the theoretical study of Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear as indicated from the dihedral angles. Natural bonding orbital analysis has been analyzed in terms...
متن کاملTheoretical and Experimental Salvation of Nano Copper Sulfate Interacted with 18-crown-6 in Water
Theoretical study of the electronic structure, NonLinear Optical (NLO) properties, and natural bonding orbital (NBO) analysis of 18-crown-6were investigated using Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is a nonlinear compound indicated from the dihedral angles. Natural bonding orbital analys...
متن کاملBoron nitride substituted 12-crown-4 ether: Theoretical study of structural, thermochemical, and nonlinear optical properties
The structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 etherverified theoretically. For a collection of 23 selected BN isomers, structural geometry, vibrationalstability, energy gaps, natural bond population analysis, and nonlinear optical responses investigatedtheoretically. The changes of standard enthalpies for ionization reactions and electron affinityreac...
متن کاملthe study of practical and theoretical foundation of credit risk and its coverage
پس از بررسی هر کدام از فاکتورهای نوع صنعت, نوع ضمانت نامه, نرخ بهره , نرخ تورم, ریسک اعتباری کشورها, کارمزد, ریکاوری, gdp, پوشش و وثیقه بر ریسک اعتباری صندوق ضمانت صادرات ایران مشخص گردید که همه فاکتورها به استثنای ریسک اعتباری کشورها و کارمزد بقیه فاکتورها رابطه معناداری با ریسک اعتباری دارند در ضمن نرخ بهره , نرخ تورم, ریکاوری, و نوع صنعت و ریسک کشورها اثر عکس روی ریسک اعتباری داردو پوشش, وثی...
15 صفحه اولمنابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
international journal of nano dimensionجلد ۸، شماره ۲، صفحات ۱۴۲-۱۵۸
میزبانی شده توسط پلتفرم ابری doprax.com
copyright © 2015-2023