**Understanding Interaction Capacity of CO2 with Organic Compounds at Molecular Level: A Theoretical Approach Organic Compounds at Molecular Level: A Theoretical Approach**

**Understanding Interaction Capacity of CO<sup>2</sup>**

DOI: 10.5772/intechopen.71878

Pham Ngoc Khanh and Nguyen Tien Trung Pham Ngoc Khanh and Nguyen Tien Trung Additional information is available at the end of the chapter

Additional information is available at the end of the chapter

http://dx.doi.org/10.5772/intechopen.71878

#### **Abstract**

In this chapter, interactions of CO2 with a number of organic compounds at molecular level are discussed in detail. The naked and substituted hydrocarbons along with compounds functionalized by hydroxyl, carbonyl, thiocarbonyl, carboxyl, sulfonyl, and amide groups have attracted much attention as CO<sup>2</sup> -philic agents. In general, interaction capacity between the functionalized organic compounds with CO2 is stronger than the hydrocarbon and its derivatives. An addition of more CO2 molecules into the interaction system formed by the functionalized organic compounds and CO2 leads to an increase in the stability of the complexes. The obtained results indicate that π…π linkages between CO2 and aromatic rings can significantly contribute to the interactions between CO<sup>2</sup> and MOF/ZIF materials. Formic acid (HCOOH) is likely to be the most soluble compound as compared to the remaining host molecules (CH3 OH, CH3 NH2 , HCHO, HCOOCH3 , and CH3 COCH3 ) when dissolved in CO2 . The carbonyl (>C═O, >C═S) and sulfonyl (>S═O, >S═S) compounds have presented a higher stability, as compared to other functionalized groups, when they interact with CO2 . Therefore, they can be valuable candidates in the design of CO2 -philic materials and in the search of materials to adsorb CO2 .

**Keywords:** supercritical carbon dioxide, Lewis acid-base, hydrogen bond, weak interaction
