Isomeric Hydrogen Bonding: Natural Bond Orbital Study
Mentor 1
Dr. Mohamed Ayoub
Location
Union Wisconsin Room
Start Date
24-4-2015 2:30 PM
End Date
24-4-2015 3:45 PM
Description
We examine different hydrogen bond isomeric dimers, where Lewis base has more than lone-pair bearing atoms such as carbon monoxide (CO), hydrogen cyanide (HCN), hydrogen isocyanide (HNC), isocyanic acid and dinitrogen oxide (NNO) with different Lewis acids such as hydrogen fluoride (HF), hydrogen chloride (HCl). We employ density functional theory (DFT) with aug-cc-pVTZ basis set with natural bond orbital (NBO) and natural resonance theory (NRT) to obtain all (i) geometrical, (ii) theoretical, and (iii) experimental features for the hydrogen bond.
Isomeric Hydrogen Bonding: Natural Bond Orbital Study
Union Wisconsin Room
We examine different hydrogen bond isomeric dimers, where Lewis base has more than lone-pair bearing atoms such as carbon monoxide (CO), hydrogen cyanide (HCN), hydrogen isocyanide (HNC), isocyanic acid and dinitrogen oxide (NNO) with different Lewis acids such as hydrogen fluoride (HF), hydrogen chloride (HCl). We employ density functional theory (DFT) with aug-cc-pVTZ basis set with natural bond orbital (NBO) and natural resonance theory (NRT) to obtain all (i) geometrical, (ii) theoretical, and (iii) experimental features for the hydrogen bond.
