MAPPING THE CONFORMATION SPACE OF _-PROLINE BY MATRIX-ISOLATION IR SPECTROSCOPY COMBINED WITH NIR LASER INDUCED CONFORMATIONAL CHANGE AND STATE-OF-THE-ART AB INITIO COMPUTATIONS

2019 ◽  
Author(s):  
Gyorgy Tarczay ◽  
Malgorzata Biczysko ◽  
Mohamed Ibrahim ◽  
Tamas Voros ◽  
Anita Schneiker
Keyword(s):  
Ir Spectroscopy ◽  
Ab Initio ◽  
Conformational Change ◽  
State Of The Art ◽  
Matrix Isolation ◽  
Ab Initio Computations ◽  
Nir Laser ◽  
Conformation Space

Strong proton-shared hydrogen bonding in a methyl imidazole⋯HCl complex: evidence from matrix isolation infrared spectroscopy and ab initio computations

2020 ◽  
Vol 44 (17) ◽  
pp. 7116-7128 ◽  
Author(s):  
Shubhra Sarkar ◽  
P. K. Sruthi ◽  
N. Ramanathan ◽  
K. Sundararajan
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectroscopy ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Methyl Imidazole ◽  
Ab Initio Computations

Evidence for proton-shared hydrogen bonding is provided in a methyl imidazole⋯HCl complex using matrix isolation infrared spectroscopy and ab initio computations.

Nitrogen as a pnicogen?: Evidence for π-hole driven novel N…N interaction in nitromethane-ammonia dimers using matrix isolation infrared spectroscopy and ab initio computations

2021 ◽  
Author(s):  
Swaroop Chandra ◽  
B. Suryaprasad ◽  
Nagarajan Ramanathan ◽  
Sundararajan Kalyanasundaram
Keyword(s):  
Infrared Spectroscopy ◽  
Ab Initio ◽  
Electron Donor ◽  
Matrix Isolation ◽  
Non Covalent Interactions ◽  
Ab Initio Computations ◽  
Covalent Interactions

The role of nitrogen, the first member of pnicogen group, as an electron donor in hypervalent non-covalent interactions, has been established long ago, while observation of its electron accepting capability...

scholarly journals The Degree of Oxidation of Graphene Oxide

Nanomaterials ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 560
Author(s):  
Alexandra Carvalho ◽  
Mariana C. F. Costa ◽  
Valeria S. Marangoni ◽  
Pei Rou Ng ◽  
Thi Le Hang Nguyen ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Ab Initio ◽  
State Of The Art ◽  
High Accuracy ◽  
Precise Determination ◽  
Photoemission Spectroscopy ◽  
Pristine Graphene ◽  
X Ray ◽  
Degree Of Oxidation

We show that the degree of oxidation of graphene oxide (GO) can be obtained by using a combination of state-of-the-art ab initio computational modeling and X-ray photoemission spectroscopy (XPS). We show that the shift of the XPS C1s peak relative to pristine graphene, ΔEC1s, can be described with high accuracy by ΔEC1s=A(cO−cl)2+E0, where c0 is the oxygen concentration, A=52.3 eV, cl=0.122, and E0=1.22 eV. Our results demonstrate a precise determination of the oxygen content of GO samples.

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