Hydrogen bondingSerotoninExcited stateDFTTDDFTIn this work, the intermolecular hydrogen bonding interaction in both the ground state and electronic excited states of the hydrogen bonded compounds Serotonin–(H2O)n n =1,2 were investigated by the density functional theory (DFT) and the time-dependent...
Furthermore, the intermolecular hydrogen bonding, which involves more specific interaction, may open up new vibronic dissipative channels, which effectively couple fluorescent, and ground states [31], [32], [33], [34], [35]. In this regard, the femtosecond time resolved vibrational spectroscopy ...
Intermolecular Hydrogen Bonding and Proton Transfer in the Ground and Lowest Excited Singlet States of the Ethyl Esters of 1- and 2-naphthoic AcidExperimental/ infrared spectra of organic molecules and substancesmolecular bondsorganic compounds/ intermolecular hydrogen bonding...
It is no overstatement to claim that hydrogen bonding is the most important intermolecular interaction. On a day-to-day basis, we encounter the peculiar effects of hydrogen bonding in liquid water; however, it is well appreciated that hydrogen bonding is immensely important in many c...
the vdW-DF2/DFT functional reasonably describes the intermolecular hydrogen-bonding interactions of ices, as shown in our previous work4. For ice χ, the mass density of 1.272 g cm−3is between that of ice II (1.178 g cm−3) and ice VI (1.313 g cm−3). The ...
the carbonyl groups on the ketone structure after C4oxidation were shown to subsequently convert to 4-ketoaldoses (gemdiol) groups28, further enhancing the intermolecular hydrogen bonding network and, consequently, the crystallinity of the cellulose fibers (Fig.3). The likelihood that this was indee...
Hydrogen bonding is a central concept in chemistry and biochemistry, and so it continues to attract intense study. Here, we examine hydrogen bonding in the H2S dimer, in comparison with the well-studied water dimer, in unprecedented detail. We record a m
hydrogen bondingMOMAPThe theoretical investigation of electronically excited stated intermolecular hydrogen bonding dynamics of the 2D luminescent polypyrene covalent organic framework and methanol molecule (PPy-COF-MeOH) was performed using the density functional theory (DFT) and time-dependent (TD-DFT) ...
Seifert NA, Steber AL, Neill JL, Pérez C, Zaleski DP, Pate BH, Lesarri A (2013) The interplay of hydrogen bonding and dispersion in phenol dimer and trimer: structures from broadband rotational spectroscopy. Phys Chem Chem Phys 15:11468–11477 ...
Here, the influence of the stacking interaction on the hydrogen bonding capacity as well as the role of electrostatics will be briefly discussed in conjunction with the DFT-based reactivity descriptors. Cytosine, being a pyrimidine base, is chosen because of its small size and because it possesses...