Raman spectroscopy and density functional theory analyses of the melt structure in a Li2B4O7 crystal growth system

CrystEngComm ◽  
2014 ◽  
Vol 16 (15) ◽  
pp. 3086-3090 ◽  
Author(s):  
Songming Wan ◽  
Xiaolu Tang ◽  
Yulong Sun ◽  
Guochun Zhang ◽  
Jinglin You ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Density Functional ◽  
Chain Structure ◽  
Melt Structure ◽  
Functional Theory ◽  
System P ◽  
Growth System ◽  
Oxygen Chain ◽  
First Time

Raman spectroscopy and density functional theory methods were applied to study the Li2B4O7 melt structure; a new boron–oxygen chain structure was found for the first time.

Structural studies of a Li2O·4B2O3 melt by high-temperature Raman spectroscopy and density functional theory

CrystEngComm ◽  
2017 ◽  
Vol 19 (38) ◽  
pp. 5721-5726 ◽  
Author(s):  
Guimei Zheng ◽  
Yanan Yao ◽  
Shujie Zhang ◽  
Songming Wan ◽  
Jinglin You
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
High Temperature ◽  
Density Functional ◽  
Structural Studies ◽  
Melt Structure ◽  
Functional Theory

High-temperature Raman spectroscopy and density functional theory have been employed to study the Li2O·4B2O3 melt structure; B3O4Ø2 and B3O3Ø3 six-membered rings were found to be the main anion groups present in the melt.

scholarly journals Supramolecular Complexes of Cucurbiturils with Second Group Metal Salts and Hydrates and Histamine

INEOS OPEN ◽  
2021 ◽  
Vol 4 ◽  
Author(s):  
Yu. A. Borisov ◽  
◽  
S. S. Kiselev ◽  
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Metal Salts ◽  
Supramolecular Complexes ◽  
Water Molecules ◽  
Functional Theory ◽  
Guest Molecules ◽  
First Time ◽  
Formation Energies

The interaction of cucurbiturils (Q6, Q7, and Q8) with Ca and Ba chlorides and iodides are studied for the first time by density functional theory. The thermodynamic parameters for the formation of host–guest complexes are calculated. The structures of complexes of Q6 and Q7 with one and two guest molecules are established. The energy parameters for the transfer of Be2+ and Ba2+ cations from an aqueous solution into the cavity of Q7 containing n water molecules are defined. The dependences of the formation energies for complexes Q7WnBe2+ and Q7WnBa2+ on the number of water molecules are shown to be parabolic, with the energy minima at n = 5 and n = 6, respectively. It is found that Q7 can form in an aqueous solution supramolecular complexes with protonated histamine (HA) and neutral histamine in the presence of Ca2+ ions.

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