transgeometry about the OCO bond. The torsional angle for the ester bond was calculated to be 156.3° for the lowest-energy conformer, and the firsts-cisconformer was 9.390kcalmol−1(39.31kJmol−1) higher in energy. However, comparisons between the calculated and experimental values of ...
Various dimer configurations of fluoroform have been studied by means of the GAUSSIAN-70 algorithm using the minimal STO-3G basis set. The largest dimerization energy, 0.68 kcal mol, occurs in an end-to-end linear geometry with a H...F distance of 2.3 and the electron donor molecule tilted...
Advances in deep learning have greatly improved structure prediction of molecules. However, many macroscopic observations that are important for real-world applications are not functions of a single molecular structure but rather determined from the equilibrium distribution of structures. Conventional methods ...
A relatively stable temporary ring system relies on the donor and acceptor being able to form a conformation in which the two can adopt a suitable geometry and distance. This conformation can shield polarity relative to the open conformation and avoid the desolvation penalty, and therefore the IMH...
relatively weak interactions, which would potentially cause the1H chemical shift of DME to a higher value (H(DME)as the H bond donor instead), the dominant force is the H bond between H(TTE)and O(DME)and the resulting1H chemical shift of DME is toward a lower value. Further geometry op...
Cardiac aging is evident by a reduction in function which subsequently contributes to heart failure. The metabolic microenvironment has been identified as a hallmark of malignancy, but recent studies have shed light on its role in cardiovascular diseases
of H2activation. More importantly, the analysis of activation parameters unambiguously revealed the existence of two reaction pathways through a low-energy and a high-energy transition state. An exhaustive scrutiny of these transition states, including their stability, geometry and electronic structure, ...
Molecular properties of CFG substitutes from ab initio calculations: CFC12CH3, CF2C1CH3, CHC12CF3 and CHFC1CF3Ab initio calculationEquilibrium geometryDipole momentVibrational frequencyAbsolute infrared intensityGreenhouse gasAb initio calculations have been performed at the MP2/6-31G* or MP2/6-31...
Which of the following substances have permanent dipole-dipole forces? (a) GeH4; (b) molecular MgCl2; (c) PI3; (d) F2O. Dipole Moment: Molecular geometry plays a critical role in the determination of dipole moment. The dipole moment is prominent...
Molecular properties of CFC substitutes from ab initio calculations: CFCl 2 CH 3 , CF 2 ClCH 3 , CHCl 2 CF 3 and CHFClCF 3Ab initio calculationEquilibrium geometryDipole momentVibrational frequencyAbsolute infrared intensityGreenhouse gasAb initio calculations have been performed at the MP2/6-...