Selective oxidation of higher alcohols using heterogeneous catalysts is an important
reaction in the synthesis of fine chemicals with added value. Though the process for primary …

The antioxidative nature of chemicals is now routinely studied using computational quantum
chemistry. Scientists are constantly proposing new approaches to investigate those …

Despite the intensive research on radical scavenging action of flavonoids, a systematic
study of the thermochemistry for their mono-deprotonated species in aqueous solution is still …

Phenolic acids represent naturally occurring antioxidants and play important role in free
radicals scavenging. In this work, we have studied thermodynamics of the first step of …

The vast majority of previous studies dealing with antioxidant potency of (poly) phenols does
not investigate the fate of phenoxyl radical obtained after single free radical scavenging. We …

Anthraquinones are bioactive natural products, which are often found in medicinal herbs.
These compounds exert antioxidant-related pharmacological actions including …

Viniferifuran is an important natural resveratrol dimer with antioxidant, antiviral, anti-
inflammatory and other biological activities. In this paper, density functional calculations are …

The free radical scavenging potency and mechanisms of seven representative natural
coumestans were systematically evaluated using density functional theory (DFT) approach …

Avenanthramides (AVAs), unique phenolic compounds in oats, have attracted increasing
interest due to their health benefits. Eight representative AVAs were studied using the …

Dihydrochalcones (DHCs), an important subgroup of flavonoids, have recently received
much attention due to their diverse biological activities. In contrast to their O-glycosides …