A Study of the Behavior of Alkyl Side Chains Phenols and Arenes in

... The mentioned potential energies of the covalent bonds and non-covalent interactions were calculated for common (conventional) n-alkyl phenols and n-alkyl benzenes and also for the models of the cyclized forms of these compounds. The concepts of the cyclized forms were formulated on the basis of the ...

... The mentioned potential energies of the covalent bonds and non-covalent interactions were calculated for common (conventional) n-alkyl phenols and n-alkyl benzenes and also for the models of the cyclized forms of these compounds. The concepts of the cyclized forms were formulated on the basis of the ...

Vibrational signatures of Hydrogen bonding in the protonated

... Asada et al.9. Their value of 707 cm-1, however, is at variance with the more sophisticated 4D quantum simulation12 which predicts this transition at 464 cm-1 and also has been the basis for the assignment of the 1⋅νz+1⋅νR combination band. In the present contribution our previous work on the proton ...

... Asada et al.9. Their value of 707 cm-1, however, is at variance with the more sophisticated 4D quantum simulation12 which predicts this transition at 464 cm-1 and also has been the basis for the assignment of the 1⋅νz+1⋅νR combination band. In the present contribution our previous work on the proton ...

Single-Molecule Fluorescence Resonance Energy Transfer

... an increase in fluorescence of the acceptor. By quantification of these changes, E is determined. Distance, then, is extracted by inverting Eq. 1. It is often assumed that the dipole moments of donor and acceptor are free to rotate in all directions, on a time scale much faster than their radiative ...

... an increase in fluorescence of the acceptor. By quantification of these changes, E is determined. Distance, then, is extracted by inverting Eq. 1. It is often assumed that the dipole moments of donor and acceptor are free to rotate in all directions, on a time scale much faster than their radiative ...

Hyper-Raman scattering and the selection rules for the wave vector

... i.e., the delocalization of the vibrations, is expected. It is known" that the vibrations in disordered media are delocalized if the characteristic height A U of the random potential relief, in whose fields the vibrational excitation propagates, is lower than the energy of this excitation. In the sp ...

... i.e., the delocalization of the vibrations, is expected. It is known" that the vibrations in disordered media are delocalized if the characteristic height A U of the random potential relief, in whose fields the vibrational excitation propagates, is lower than the energy of this excitation. In the sp ...

Phenol-benzene complexation dynamics

... addition to the two diagonal peaks, two off-diagonal peaks have grown in, one caused by dissociation of complexes and the other by the formation of complexes from free phenol. When combined with other parameters of the system that are independently measured, the growth of the off-diagonal peaks as T ...

... addition to the two diagonal peaks, two off-diagonal peaks have grown in, one caused by dissociation of complexes and the other by the formation of complexes from free phenol. When combined with other parameters of the system that are independently measured, the growth of the off-diagonal peaks as T ...

THE DIFFUSION MECHANISM OF HYDROCARBONS IN... Jirong Xiao B.S., East China Institute of Chemical Technology

... channels with a free cross section of 5.4 + 0.2 A are parallel to the a-axis or 100]. Elliptical straight channels with a free cross section of 5.7-5.8x 5.1-52 A are parallel to the b-axis or [010]. The calculated free cross section assumes that oxygen ions have a radius of 13 A (Flanigen et al 1978 ...

... channels with a free cross section of 5.4 + 0.2 A are parallel to the a-axis or 100]. Elliptical straight channels with a free cross section of 5.7-5.8x 5.1-52 A are parallel to the b-axis or [010]. The calculated free cross section assumes that oxygen ions have a radius of 13 A (Flanigen et al 1978 ...

supplementary information

... substrate can lead to a significant red-shift of the LSPR peak. We have performed a calculation based on the generalized Mie theory. Because of the limitation of the calculation time, we have to use a large Au NP (d = 200 nm) to simulate the much larger surface. As shown in Fig. S1b that the corresp ...

... substrate can lead to a significant red-shift of the LSPR peak. We have performed a calculation based on the generalized Mie theory. Because of the limitation of the calculation time, we have to use a large Au NP (d = 200 nm) to simulate the much larger surface. As shown in Fig. S1b that the corresp ...

A mole

... Where does the number for the unit come from (and why is it often called Avogadro’s number)? ...

... Where does the number for the unit come from (and why is it often called Avogadro’s number)? ...

Chemical Shift and Electric Field Gradient

... The QC tensors of the carboxyl deuterons were determined in analogy to those of the amide deuterons from the carboxyl data shown in Figure 4. Again the QC tensor listed in Table I is the average of the two measured, symmetry-related tensors. The CS tensors can be determined in very much the same way ...

... The QC tensors of the carboxyl deuterons were determined in analogy to those of the amide deuterons from the carboxyl data shown in Figure 4. Again the QC tensor listed in Table I is the average of the two measured, symmetry-related tensors. The CS tensors can be determined in very much the same way ...

Rotational spectroscopy is concerned with the measurement of the energies of transitions between quantized rotational states of molecules in the gas phase. The spectra of polar molecules can be measured in absorption or emission by microwave spectroscopy or by far infrared spectroscopy. The rotational spectra of non-polar molecules cannot be observed by those methods, but can be observed and measured by Raman spectroscopy. Rotational spectroscopy is sometimes referred to as pure rotational spectroscopy to distinguish it from rotational-vibrational spectroscopy where changes in rotational energy occur together with changes in vibrational energy, and also from ro-vibronic spectroscopy (or just vibronic spectroscopy) where rotational, vibrational and electronic energy changes occur simultaneously.For rotational spectroscopy, molecules are classified according to symmetry into spherical top, linear and symmetric top; analytical expressions can be derived for the rotational energy terms of these molecules. Analytical expressions can be derived for the fourth category, asymmetric top, for rotational levels up to J=3, but higher energy levels need to be determined using numerical methods. The rotational energies are derived theoretically by considering the molecules to be rigid rotors and then applying extra terms to account for centrifugal distortion, fine structure, hyperfine structure and Coriolis coupling. Fitting the spectra to the theoretical expressions gives numerical values of the angular moments of inertia from which very precise values of molecular bond lengths and angles can be derived in favorable cases. In the presence of an electrostatic field there is Stark splitting which allows molecular electric dipole moments to be determined.An important application of rotational spectroscopy is in exploration of the chemical composition of the interstellar medium using radio telescopes.