Cyclopropenylidene: Clustering and Interaction with Water Molecules.

Area of Science:

• Astrochemistry
• Quantum Chemistry
• Physical Chemistry

Background:

• Cyclopropenylidene (c-C3H2), abbreviated CPD, is a reactive, planar, partially aromatic carbene.
• CPD has been detected in the interstellar medium and the outer solar system.

Purpose of the Study:

• To investigate the potential of CPD to form stable clusters via hydrogen bonding.
• To explore the interactions of CPD with water molecules.

Main Methods:

• Quantum chemical calculations using MP2 and ωB97xD/6-311++G(2d,2p) methods.
• Analysis of noncovalent interactions, molecular electrostatic potential (MESP), and vibrational frequency shifts.

Main Results:

• CPD (dipole moment 3.4 D) forms stable dimer and trimer clusters through hydrogen bonding.
• CPD forms stable hydrogen-bonded complexes with one and two water molecules.

Conclusions:

• CPD's electric dipole moment facilitates the formation of stable hydrogen-bonded clusters.
• These findings highlight CPD's potential role in chemical processes in space and its interaction with water.