In this paper, a new energy decomposition analysis scheme based on the generalized Kohn-Sham (GKS) and the localized molecular orbital energy decomposition analysis (LMO-EDA) scheme, named GKS-EDA, is proposed. The GKS-EDA scheme has a wide range of DFT functional adaptability compared to LMO-EDA. In the GKS-EDA scheme, the exchange, repulsion, and polarization terms are determined by DFT orbit...

The reactivity of N-amidinothiourea (1) as an electron donor towards several electron-accepting functional groups via electron-donor-acceptor (EDA) interaction has been studied. Thus on treatment of 1 with either 1,1,2,2-tetracyanoethylene (TCNE, 2), 2,3-dicyano-1,4-naphthoquinone (DCNQ, 4), 2,3,5,6-tetrabromo-1,4-benzoquinone (BHL-p, 6), 2,3-dichloro-1,4-naphthoquinone (DCHNQ, 8), 2,3,5,6-tetr...

Charge Transfer (CT) complexes formed between dibenzo-24-crown-8 (DB24C8) as an electron donor with the σ-electron acceptor iodine (I2) in chloroform, dichloromethane, and 1,2-dichloroethane solutions have been studied by different spectroscopic techniques at room temperature. The spectral studies of the complexes were det...

Two very different quantum mechanically based energy decomposition analyses (EDA) schemes are employed to study the dominant energy differences between the eclipsed and staggered ferrocene conformers. One is the extended transition state (ETS) based on the Amsterdam Density Functional (ADF) package and the other is natural EDA (NEDA) based in the General Atomic and Molecular Electronic Structur...

In this investigation, the interaction of C20 and Si2H2 molecules was explored in the M06-2X/6-311++G(d,p)level of theory in gas solution phases. The obtained interaction energy values with standard method werecorrected by basis set superposition error (BSSE) during the geometry optimization for all molecules atthe same level of theory. Also, the bonding interaction between th...

Quantum chemistry in the form of density functional theory (DFT) calculations is a powerful numerical experiment for predicting intermolecular interaction energies. However, no chemical insight gained this way beyond predictions observables. Energy decomposition analysis (EDA) can quantitatively bridge gap by providing values drivers interactions, such as permanent electrostatics, Pauli repulsi...

Several lines of evidence indicate that Fibronectin Extra Domain A (EDA) promotes metastatic capacity of tumor cells by engaging cell surface α9β1 integrins. This interaction mediated by the C-C loop of EDA activates pro-oncogenic signaling pathways leading to epithelial to mesenchymal transition (EMT) of tumor cells, thus signifying its importance in control of metastatic progression. In this ...

Highly colored (red) solutions of various enol silyl ethers and tetranitromethane (TNM) are readily bleached to afford good yields of alpha-nitro ketones in the dark at room temperature or below. Spectral analysis show the red colors to be associated with the intermolecular 1:1 electron donor-acceptor (EDA) complexes between the enol silyl ether and TNM. The formation of similar vividly colored...

A relatively new mesoporous silica sorbent for environmental protection applications (i.e., mesoporous spherical-silica particles [MSPs]), was modified by N-[3-(trimethoxysilyl)propyl]ethylenediamine (EDA) solution and was tested for its potential in the separation of carbon dioxide (CO2) from flue gas. The CO2 adsorption capacity of MSP and MSP (EDA) increased with temperature from 20 to 60 de...

Fibronectin (FN) has a complex pattern of alternative splicing at the mRNA level. One of the alternatively spliced segments, EDA, is prominently expressed during biological processes involving substantial cell migration and proliferation, such as embryonic development, malignant transformation, and wound healing. To examine the function of the EDA segment, we overexpressed recombinant FN isofor...